(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]propanoyl]amino]-3-cyclohexyl-propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]propanoyl]amino]-3-cyclohexyl-propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-3-cyclohexyl-propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propyl]amino]-3-cyclohexyl-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-3-cyclohexyl-propanoyl]amino]-3-mercapto-propionic acid Formula: C55H69F5N12O10S2 MolecularWeight: 1217.332776

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CC(C(=O)NC(CS)C(=O)O)NC(=O)C(CC2=C(C(=C(C(=C2F)F)F)F)F)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C5CCCN5C(=O)C(CS)NC(=O)C(CC6=CC=C(C=C6)O)N

Isomeric SMILES

C1CCC(CC1)C[C@H](C(=O)N[C@H](CS)C(=O)O)NC(=O)[C@@H](CC2=C(C(=C(C(=C2F)F)F)F)F)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H]5CCCN5C(=O)[C@@H](CS)NC(=O)[C@@H](CC6=CC=C(C=C6)O)N

InChI

InChI=1S/C55H69F5N12O10S2/c56-42-32(43(57)45(59)46(60)44(42)58)23-38(51(78)67-36(21-27-8-2-1-3-9-27)49(76)71-40(26-84)54(81)82)68-48(75)35(12-6-18-64-55(62)63)66-50(77)37(22-29-24-65-34-11-5-4-10-31(29)34)69-52(79)41-13-7-19-72(41)53(80)39(25-83)70-47(74)33(61)20-28-14-16-30(73)17-15-28/h4-5,10-11,14-17,24,27,33,35-41,65,73,83-84H,1-3,6-9,12-13,18-23,25-26,61H2,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,74)(H,71,76)(H,81,82)(H4,62,63,64)/t33-,35-,36-,37-,38-,39-,40-,41-/m1/s1