N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide

C58H63N7O10 — CID 146613745

About N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide

N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide (PubChem CID 146613745) has the molecular formula C58H63N7O10 and a molecular weight of 1018.18 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide
• PubChem CID: 146613745
• Molecular Formula: C58H63N7O10
• Molecular Weight: 1018.18 g/mol
• Exact Mass: 1017.46
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide
• SMILES: C=CC1=C(/C=C\C)C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5C=N6)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)C(C)C)c4)c(OC)cc3C(=O)N12
• InChI: InChI=1S/C58H63N7O10/c1-9-15-38-23-41-29-59-45-27-52(50(72-7)25-43(45)57(70)64(41)47(38)10-2)74-31-36-20-37(22-40(21-36)63-56(69)35(6)62-55(68)34(5)61-54(67)19-14-13-18-49(66)33(3)4)32-75-53-28-46-44(26-51(53)73-8)58(71)65-42(30-60-46)24-39-16-11-12-17-48(39)65/h9-12,15-17,20-22,25-30,33-35,41-42H,2,13-14,18-19,23-24,31-32H2,1,3-8H3,(H,61,67)(H,62,68)(H,63,69)/b15-9-/t34-,35-,41-,42-/m0/s1
• InChIKey: KQLIJRDSRVICRU-OIPYRYOJSA-N
• XLogP: 8.83
• TPSA: 206.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.18
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide (CID 146613745) is N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide is C=CC1=C(/C=C\C)C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5C=N6)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)C(C)C)c4)c(OC)cc3C(=O)N12.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide?

The InChIKey is KQLIJRDSRVICRU-OIPYRYOJSA-N. The full InChI is InChI=1S/C58H63N7O10/c1-9-15-38-23-41-29-59-45-27-52(50(72-7)25-43(45)57(70)64(41)47(38)10-2)74-31-36-20-37(22-40(21-36)63-56(69)35(6)62-55(68)34(5)61-54(67)19-14-13-18-49(66)33(3)4)32-75-53-28-46-44(26-51(53)73-8)58(71)65-42(30-60-46)24-39-16-11-12-17-48(39)65/h9-12,15-17,20-22,25-30,33-35,41-42H,2,13-14,18-19,23-24,31-32H2,1,3-8H3,(H,61,67)(H,62,68)(H,63,69)/b15-9-/t34-,35-,41-,42-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide?

N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide has a molecular weight of 1018.18 g/mol, XLogP of 8.83, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-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]-1-oxopropan-2-yl]-7-methyl-6-oxooctanamide is sourced from PubChem (CID 146613745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).