2-[(3S,11R,14S,17S,20S,26S,29S)-11-aminocarbonyl-3-(2-azanyl-2-oxidanylidene-ethyl)-14,26-bis[3-[bis(azanyl)methylideneamino]propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octakis(oxidanylidene)spiro[8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-7,1'-cyclohexane]-20-yl]ethanoic acid

Systemtic Name: 2-[(3S,11R,14S,17S,20S,26S,29S)-11-aminocarbonyl-3-(2-azanyl-2-oxidanylidene-ethyl)-14,26-bis[3-[bis(azanyl)methylideneamino]propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octakis(oxidanylidene)spiro[8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-7,1'-cyclohexane]-20-yl]ethanoic acid Openeye Name: 2-[(3S,11R,14S,17S,20S,26S,29S)-3-(2-amino-2-oxo-ethyl)-11-carbamoyl-14,26-bis(3-guanidinopropyl)-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-spiro[8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-7,1'-cyclohexane]-20-yl]acetic acid CAS Name: 2-[(3S,11R,14S,17S,20S,26S,29S)-3-(2-amino-2-oxoethyl)-11-carbamoyl-14,26-bis[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-20-spiro[8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-7,1'-cyclohexane]yl]acetic acid IUPAC Name: 2-[(3S,11R,14S,17S,20S,26S,29S)-3-(2-amino-2-oxoethyl)-11-carbamoyl-14,26-bis[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxospiro[8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-7,1'-cyclohexane]-20-yl]acetic acid Traditional Name: 2-[(3S,11R,14S,17S,20S,26S,29S)-3-(2-amino-2-keto-ethyl)-11-carbamoyl-14,26-bis(3-guanidinopropyl)-2,5,13,16,19,22,25,28-octaketo-17-p-anisyl-spiro[8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-7,1'-cyclohexane]-20-yl]acetic acid Formula: C48H74N16O13S2 MolecularWeight: 1147.33056

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CC(=O)O)CCCN=C(N)N)CC(=O)N)C(=O)N)CCCN=C(N)N

Isomeric SMILES

COC1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC3(CCCCC3)CC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CC(=O)O)CCCN=C(N)N)CC(=O)N)C(=O)N)CCCN=C(N)N

InChI

InChI=1S/C48H74N16O13S2/c1-77-27-13-11-26(12-14-27)20-30-42(73)60-29(9-6-18-56-47(53)54)41(72)63-33(39(50)70)25-78-79-48(15-3-2-4-16-48)23-36(66)59-32(21-35(49)65)45(76)64-19-7-10-34(64)44(75)61-28(8-5-17-55-46(51)52)40(71)57-24-37(67)58-31(22-38(68)69)43(74)62-30/h11-14,28-34H,2-10,15-25H2,1H3,(H2,49,65)(H2,50,70)(H,57,71)(H,58,67)(H,59,66)(H,60,73)(H,61,75)(H,62,74)(H,63,72)(H,68,69)(H4,51,52,55)(H4,53,54,56)/t28-,29-,30-,31-,32-,33-,34-/m0/s1