6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid

C56H61N7O11 — CID 129191114

About 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid

6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 129191114) has the molecular formula C56H61N7O11 and a molecular weight of 1008.14 g/mol. Its IUPAC name is 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
• PubChem CID: 129191114
• Molecular Formula: C56H61N7O11
• Molecular Weight: 1008.14 g/mol
• Exact Mass: 1007.44
• IUPAC Name: 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCC(=O)O)C(C)C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C56H61N7O11/c1-31(2)52(61-50(64)16-10-11-17-51(65)66)54(68)59-32(3)53(67)60-37-19-33(29-73-48-25-42-40(23-46(48)71-4)55(69)62-38(27-57-42)21-35-12-6-8-14-44(35)62)18-34(20-37)30-74-49-26-43-41(24-47(49)72-5)56(70)63-39(28-58-43)22-36-13-7-9-15-45(36)63/h6-9,12-15,18-20,23-27,31-32,38-39,52,56,58,70H,10-11,16-17,21-22,28-30H2,1-5H3,(H,59,68)(H,60,67)(H,61,64)(H,65,66)/t32-,38-,39-,52-,56?/m0/s1
• InChIKey: QPPOQIMFHVNFIR-XDJQDYFZSA-N
• XLogP: 7.23
• TPSA: 229.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1008.14
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

The IUPAC name of 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid (CID 129191114) is 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCC(=O)O)C(C)C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

The InChIKey is QPPOQIMFHVNFIR-XDJQDYFZSA-N. The full InChI is InChI=1S/C56H61N7O11/c1-31(2)52(61-50(64)16-10-11-17-51(65)66)54(68)59-32(3)53(67)60-37-19-33(29-73-48-25-42-40(23-46(48)71-4)55(69)62-38(27-57-42)21-35-12-6-8-14-44(35)62)18-34(20-37)30-74-49-26-43-41(24-47(49)72-5)56(70)63-39(28-58-43)22-36-13-7-9-15-45(36)63/h6-9,12-15,18-20,23-27,31-32,38-39,52,56,58,70H,10-11,16-17,21-22,28-30H2,1-5H3,(H,59,68)(H,60,67)(H,61,64)(H,65,66)/t32-,38-,39-,52-,56?/m0/s1.

What are the key properties of 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 1008.14 g/mol, XLogP of 7.23, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 129191114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).