4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C102H120N12O19 — CID 161357079

About 4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 161357079) has the molecular formula C102H120N12O19 and a molecular weight of 1818.15 g/mol. Its IUPAC name is 4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 161357079
• Molecular Formula: C102H120N12O19
• Molecular Weight: 1818.15 g/mol
• Exact Mass: 1816.88
• IUPAC Name: 4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCCCC(=O)Nc3cc(C(=O)Cc4ccc(-c5cc(C(=O)Nc6ccc(N)cc6)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCCCC(=O)Nc3cc(C(=O)Cc4ccc(-c5cc(C(=O)O)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C54H63N7O9.C48H57N5O10/c1-5-25-69-54(66)61-44-32-48(35(2)28-42(44)52(65)60-24-10-8-13-43(60)53(61)70-50-15-9-12-27-68-50)67-26-11-6-7-14-49(63)56-41-31-45(59(4)34-41)47(62)29-36-16-18-37(19-17-36)38-30-46(58(3)33-38)51(64)57-40-22-20-39(55)21-23-40;1-5-21-62-48(59)53-38-28-42(31(2)24-36(38)45(56)52-20-10-8-13-37(52)46(53)63-44-15-9-12-23-61-44)60-22-11-6-7-14-43(55)49-35-27-39(51(4)30-35)41(54)25-32-16-18-33(19-17-32)34-26-40(47(57)58)50(3)29-34/h5,16-23,28,30-34,43,50,53H,1,6-15,24-27,29,55H2,2-4H3,(H,56,63)(H,57,64);5,16-19,24,26-30,37,44,46H,1,6-15,20-23,25H2,2-4H3,(H,49,55)(H,57,58)/t43-,50?,53?;37-,44?,46?/m00/s1
• InChIKey: VORNIWKEKJGEGE-MDIJUMEYSA-N
• XLogP: 17.23
• TPSA: 359.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1818.15
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 161357079) is 4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCCCC(=O)Nc3cc(C(=O)Cc4ccc(-c5cc(C(=O)Nc6ccc(N)cc6)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCCCC(=O)Nc3cc(C(=O)Cc4ccc(-c5cc(C(=O)O)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of 4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is VORNIWKEKJGEGE-MDIJUMEYSA-N. The full InChI is InChI=1S/C54H63N7O9.C48H57N5O10/c1-5-25-69-54(66)61-44-32-48(35(2)28-42(44)52(65)60-24-10-8-13-43(60)53(61)70-50-15-9-12-27-68-50)67-26-11-6-7-14-49(63)56-41-31-45(59(4)34-41)47(62)29-36-16-18-37(19-17-36)38-30-46(58(3)33-38)51(64)57-40-22-20-39(55)21-23-40;1-5-21-62-48(59)53-38-28-42(31(2)24-36(38)45(56)52-20-10-8-13-37(52)46(53)63-44-15-9-12-23-61-44)60-22-11-6-7-14-43(55)49-35-27-39(51(4)30-35)41(54)25-32-16-18-33(19-17-32)34-26-40(47(57)58)50(3)29-34/h5,16-23,28,30-34,43,50,53H,1,6-15,24-27,29,55H2,2-4H3,(H,56,63)(H,57,64);5,16-19,24,26-30,37,44,46H,1,6-15,20-23,25H2,2-4H3,(H,49,55)(H,57,58)/t43-,50?,53?;37-,44?,46?/m00/s1.

What are the key properties of 4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1818.15 g/mol, XLogP of 17.23, 35 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[6-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-3-[6-[[5-[2-[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 161357079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).