(2S)-2-[[(3S,6S,11S,14S,17S)-6-[3-[bis(azanyl)methylideneamino]propyl]-14-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,13,16-pentakis(oxidanylidene)-1,4,7,12,15-pentazabicyclo[15.3.0]icosan-11-yl]carbonylamino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(3S,6S,11S,14S,17S)-6-[3-[bis(azanyl)methylideneamino]propyl]-14-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,13,16-pentakis(oxidanylidene)-1,4,7,12,15-pentazabicyclo[15.3.0]icosan-11-yl]carbonylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(3S,6S,11S,14S,17S)-6-(3-guanidinopropyl)-14-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[[(3S,6S,11S,14S,17S)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]eicosan-11-yl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(3S,6S,11S,14S,17S)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(3S,6S,11S,14S,17S)-6-(3-guanidinopropyl)-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaketo-3-methyl-1,4,7,12,15-pentazabicyclo[15.3.0]eicosane-11-carbonyl]amino]-4-methyl-valeric acid Formula: C36H52N10O8 MolecularWeight: 752.86028

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(CCC(=O)NC(C(=O)N1)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O)CC3=CNC4=CC=CC=C43

Isomeric SMILES

C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N[C@H](C(=O)N1)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)CC3=CNC4=CC=CC=C43

InChI

InChI=1S/C36H52N10O8/c1-19(2)16-27(35(53)54)45-31(49)25-12-13-29(47)42-24(10-6-14-39-36(37)38)30(48)41-20(3)34(52)46-15-7-11-28(46)33(51)44-26(32(50)43-25)17-21-18-40-23-9-5-4-8-22(21)23/h4-5,8-9,18-20,24-28,40H,6-7,10-17H2,1-3H3,(H,41,48)(H,42,47)(H,43,50)(H,44,51)(H,45,49)(H,53,54)(H4,37,38,39)/t20-,24-,25-,26-,27-,28-/m0/s1