(2S)-2-[[(2S)-2-[[1-[[(2S)-2-[[(2S)-2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-thiophen-2-yl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]cyclohexyl]carbonylamino]-3-thiophen-2-yl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[1-[[(2S)-2-[[(2S)-2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-thiophen-2-yl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]cyclohexyl]carbonylamino]-3-thiophen-2-yl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[1-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]cyclohexanecarbonyl]amino]-3-(2-thienyl)propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[[1-[[(2S)-2-[[(2S)-2-[[2-[[[(2S,4R)-1-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-thiophen-2-ylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]cyclohexyl]-oxomethyl]amino]-1-oxo-3-thiophen-2-ylpropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[1-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[1-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]-4-hydroxy-prolyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]cyclohexanecarbonyl]amino]-3-(2-thienyl)propanoyl]amino]-5-guanidino-valeric acid Formula: C54H85N19O13S2 MolecularWeight: 1272.5022

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(C(=O)NC(CC2=CC=CS2)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O

Isomeric SMILES

C1CCC(CC1)(C(=O)N[C@@H](CC2=CC=CS2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O

InChI

InChI=1S/C54H85N19O13S2/c55-33(12-4-18-62-51(56)57)42(77)67-34(13-5-19-63-52(58)59)47(82)72-21-7-15-39(72)48(83)73-28-30(75)24-40(73)46(81)65-27-41(76)66-36(25-31-10-8-22-87-31)43(78)69-38(29-74)45(80)71-54(16-2-1-3-17-54)50(86)70-37(26-32-11-9-23-88-32)44(79)68-35(49(84)85)14-6-20-64-53(60)61/h8-11,22-23,30,33-40,74-75H,1-7,12-21,24-29,55H2,(H,65,81)(H,66,76)(H,67,77)(H,68,79)(H,69,78)(H,70,86)(H,71,80)(H,84,85)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)/t30-,33-,34+,35+,36+,37+,38+,39+,40+/m1/s1