4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate

C96H98N14O17 — CID 163804514

About 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate

4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 163804514) has the molecular formula C96H98N14O17 and a molecular weight of 1719.92 g/mol. Its IUPAC name is 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 163804514
• Molecular Formula: C96H98N14O17
• Molecular Weight: 1719.92 g/mol
• Exact Mass: 1718.72
• IUPAC Name: 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C(=O)Nc6ccc(N)cc6)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2Cc3ccccc3C[C@H]2C1OC.C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C(=O)O)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2Cc3ccccc3C[C@H]2C1OC
• InChI: InChI=1S/C51H52N8O8.C45H46N6O9/c1-6-21-67-51(64)59-41-27-45(31(2)23-40(41)49(63)58-29-34-11-8-7-10-33(34)24-44(58)50(59)65-5)66-22-9-12-46(60)53-39-26-43(57(4)30-39)48(62)54-37-17-13-32(14-18-37)35-25-42(56(3)28-35)47(61)55-38-19-15-36(52)16-20-38;1-6-17-60-45(57)51-35-23-39(27(2)19-34(35)42(54)50-25-30-11-8-7-10-29(30)20-37(50)43(51)58-5)59-18-9-12-40(52)46-33-22-36(49(4)26-33)41(53)47-32-15-13-28(14-16-32)31-21-38(44(55)56)48(3)24-31/h6-8,10-11,13-20,23,25-28,30,44,50H,1,9,12,21-22,24,29,52H2,2-5H3,(H,53,60)(H,54,62)(H,55,61);6-8,10-11,13-16,19,21-24,26,37,43H,1,9,12,17-18,20,25H2,2-5H3,(H,46,52)(H,47,53)(H,55,56)/t44-,50?;37-,43?/m00/s1
• InChIKey: NHVZMTYRZPAHCU-NOXUHPKJSA-N
• XLogP: 14.68
• TPSA: 365.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1719.92
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate (CID 163804514) is 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C(=O)Nc6ccc(N)cc6)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2Cc3ccccc3C[C@H]2C1OC.C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C(=O)O)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2Cc3ccccc3C[C@H]2C1OC.

What is the InChIKey of 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is NHVZMTYRZPAHCU-NOXUHPKJSA-N. The full InChI is InChI=1S/C51H52N8O8.C45H46N6O9/c1-6-21-67-51(64)59-41-27-45(31(2)23-40(41)49(63)58-29-34-11-8-7-10-33(34)24-44(58)50(59)65-5)66-22-9-12-46(60)53-39-26-43(57(4)30-39)48(62)54-37-17-13-32(14-18-37)35-25-42(56(3)28-35)47(61)55-38-19-15-36(52)16-20-38;1-6-17-60-45(57)51-35-23-39(27(2)19-34(35)42(54)50-25-30-11-8-7-10-29(30)20-37(50)43(51)58-5)59-18-9-12-40(52)46-33-22-36(49(4)26-33)41(53)47-32-15-13-28(14-16-32)31-21-38(44(55)56)48(3)24-31/h6-8,10-11,13-20,23,25-28,30,44,50H,1,9,12,21-22,24,29,52H2,2-5H3,(H,53,60)(H,54,62)(H,55,61);6-8,10-11,13-16,19,21-24,26,37,43H,1,9,12,17-18,20,25H2,2-5H3,(H,46,52)(H,47,53)(H,55,56)/t44-,50?;37-,43?/m00/s1.

What are the key properties of 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?

4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1719.92 g/mol, XLogP of 14.68, 27 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[[(6aS)-6-methoxy-2-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[4-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-methoxy-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 163804514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).