N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide

C57H63N7O11 — CID 129191129

About N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide

N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide (PubChem CID 129191129) has the molecular formula C57H63N7O11 and a molecular weight of 1022.17 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide
• PubChem CID: 129191129
• Molecular Formula: C57H63N7O11
• Molecular Weight: 1022.17 g/mol
• Exact Mass: 1021.46
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(O)N4)cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCC(C)=O)C(C)C)c1)NC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C57H63N7O11/c1-31(2)52(62-51(66)18-12-7-13-32(3)65)55(69)59-33(4)53(67)60-38-20-34(29-74-49-26-42-40(24-47(49)72-5)56(70)63-39(28-58-42)22-36-14-8-10-16-44(36)63)19-35(21-38)30-75-50-27-43-41(25-48(50)73-6)57(71)64-45-17-11-9-15-37(45)23-46(64)54(68)61-43/h8-11,14-17,19-21,24-27,31,33,39,46,52,54,58,61,68H,7,12-13,18,22-23,28-30H2,1-6H3,(H,59,69)(H,60,67)(H,62,66)/t33-,39-,46-,52-,54?/m0/s1
• InChIKey: SNJXZDCYZQGFGR-BSFYEVHVSA-N
• XLogP: 6.91
• TPSA: 226.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1022.17
LogP ≤ 5	6.91
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 N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide (CID 129191129) is N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide.

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

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(O)N4)cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCC(C)=O)C(C)C)c1)NC[C@@H]1Cc3ccccc3N1C2=O.

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

The InChIKey is SNJXZDCYZQGFGR-BSFYEVHVSA-N. The full InChI is InChI=1S/C57H63N7O11/c1-31(2)52(62-51(66)18-12-7-13-32(3)65)55(69)59-33(4)53(67)60-38-20-34(29-74-49-26-42-40(24-47(49)72-5)56(70)63-39(28-58-42)22-36-14-8-10-16-44(36)63)19-35(21-38)30-75-50-27-43-41(25-48(50)73-6)57(71)64-45-17-11-9-15-37(45)23-46(64)54(68)61-43/h8-11,14-17,19-21,24-27,31,33,39,46,52,54,58,61,68H,7,12-13,18,22-23,28-30H2,1-6H3,(H,59,69)(H,60,67)(H,62,66)/t33-,39-,46-,52-,54?/m0/s1.

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

N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide has a molecular weight of 1022.17 g/mol, XLogP of 6.91, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide is sourced from PubChem (CID 129191129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).