methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate

C34H39N5O7 — CID 126639940

IUPACmethyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(NC(=O)CCCCCOc3cc4c(cc3OC)C(=O)N3CCCC[C@@H]3C=N4)cn2C)cc1
InChIInChI=1S/C34H39N5O7/c1-38-21-24(17-28(38)32(41)37-23-13-11-22(12-14-23)34(43)45-3)36-31(40)10-5-4-8-16-46-30-19-27-26(18-29(30)44-2)33(42)39-15-7-6-9-25(39)20-35-27/h11-14,17-21,25H,4-10,15-16H2,1-3H3,(H,36,40)(H,37,41)/t25-/m1/s1
InChIKeyUDZCUMIXKBKKPZ-RUZDIDTESA-N
MW629.71 g/mol
LogP5.36
Rot. Bonds12

About methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate

methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate (PubChem CID 126639940) has the molecular formula C34H39N5O7 and a molecular weight of 629.71 g/mol. Its IUPAC name is methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate
PubChem CID126639940
Molecular FormulaC34H39N5O7
Molecular Weight629.71 g/mol
Exact Mass629.28
IUPAC Namemethyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(NC(=O)CCCCCOc3cc4c(cc3OC)C(=O)N3CCCC[C@@H]3C=N4)cn2C)cc1
InChIInChI=1S/C34H39N5O7/c1-38-21-24(17-28(38)32(41)37-23-13-11-22(12-14-23)34(43)45-3)36-31(40)10-5-4-8-16-46-30-19-27-26(18-29(30)44-2)33(42)39-15-7-6-9-25(39)20-35-27/h11-14,17-21,25H,4-10,15-16H2,1-3H3,(H,36,40)(H,37,41)/t25-/m1/s1
InChIKeyUDZCUMIXKBKKPZ-RUZDIDTESA-N
XLogP5.36
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate
CID 167113270
methyl 4-[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606245
4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide
CID 162489081
4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide
CID 170724255
methyl 4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxylate
CID 68843365
methyl 4-[[5-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 154659619
ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 71817540
N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 163557631
ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate
CID 143434572
methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate
CID 71066765
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 153489245
4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide
CID 129237386

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate (CID 126639940) is methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(NC(=O)CCCCCOc3cc4c(cc3OC)C(=O)N3CCCC[C@@H]3C=N4)cn2C)cc1.
What is the InChIKey of methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate?
The InChIKey is UDZCUMIXKBKKPZ-RUZDIDTESA-N. The full InChI is InChI=1S/C34H39N5O7/c1-38-21-24(17-28(38)32(41)37-23-13-11-22(12-14-23)34(43)45-3)36-31(40)10-5-4-8-16-46-30-19-27-26(18-29(30)44-2)33(42)39-15-7-6-9-25(39)20-35-27/h11-14,17-21,25H,4-10,15-16H2,1-3H3,(H,36,40)(H,37,41)/t25-/m1/s1.
What are the key properties of methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate?
methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate has a molecular weight of 629.71 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 126639940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).