2-[(2S,5S,8S,11S,14R,17S)-17-(2-azanyl-2-oxidanylidene-ethyl)-11-(3-azanylpropyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-14-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethanoic acid

Systemtic Name: 2-[(2S,5S,8S,11S,14R,17S)-17-(2-azanyl-2-oxidanylidene-ethyl)-11-(3-azanylpropyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-14-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethanoic acid Openeye Name: 2-[(2S,5S,8S,11S,14R,17S)-17-(2-amino-2-oxo-ethyl)-11-(3-aminopropyl)-14-benzyl-5-(1H-indol-3-ylmethyl)-8-isopropyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid CAS Name: 2-[(2S,5S,8S,11S,14R,17S)-17-(2-amino-2-oxoethyl)-11-(3-aminopropyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-14-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid IUPAC Name: 2-[(2S,5S,8S,11S,14R,17S)-17-(2-amino-2-oxoethyl)-11-(3-aminopropyl)-14-benzyl-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid Traditional Name: 2-[(2S,5S,8S,11S,14R,17S)-17-(2-amino-2-keto-ethyl)-11-(3-aminopropyl)-14-benzyl-5-(1H-indol-3-ylmethyl)-8-isopropyl-3,6,9,12,15,18-hexaketo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid Formula: C38H49N9O9 MolecularWeight: 775.85056

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)CC(=O)O)CC(=O)N)CC4=CC=CC=C4)CCCN

Isomeric SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CC(=O)O)CC(=O)N)CC4=CC=CC=C4)CCCN

InChI

InChI=1S/C38H49N9O9/c1-20(2)32-38(56)42-25(13-8-14-39)33(51)43-26(15-21-9-4-3-5-10-21)34(52)45-28(17-30(40)48)35(53)46-29(18-31(49)50)36(54)44-27(37(55)47-32)16-22-19-41-24-12-7-6-11-23(22)24/h3-7,9-12,19-20,25-29,32,41H,8,13-18,39H2,1-2H3,(H2,40,48)(H,42,56)(H,43,51)(H,44,54)(H,45,52)(H,46,53)(H,47,55)(H,49,50)/t25-,26+,27-,28-,29-,32-/m0/s1