N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide

C44H48N8O7 — CID 162489045

IUPACN-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccc(NC(C)=O)cc5)n(C)c4)cc3)n(C)c1)NCC1CCCCN1C2=O
InChIInChI=1S/C44H48N8O7/c1-27(53)46-30-14-16-32(17-15-30)49-42(55)37-20-29(25-50(37)2)28-10-12-31(13-11-28)48-43(56)38-21-33(26-51(38)3)47-41(54)9-7-19-59-40-23-36-35(22-39(40)58-4)44(57)52-18-6-5-8-34(52)24-45-36/h10-17,20-23,25-26,34,45H,5-9,18-19,24H2,1-4H3,(H,46,53)(H,47,54)(H,48,56)(H,49,55)
InChIKeyWPVCUFCWWGMNGP-UHFFFAOYSA-N
MW800.92 g/mol
LogP6.72
Rot. Bonds13

About N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide

N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 162489045) has the molecular formula C44H48N8O7 and a molecular weight of 800.92 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID162489045
Molecular FormulaC44H48N8O7
Molecular Weight800.92 g/mol
Exact Mass800.36
IUPAC NameN-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccc(NC(C)=O)cc5)n(C)c4)cc3)n(C)c1)NCC1CCCCN1C2=O
InChIInChI=1S/C44H48N8O7/c1-27(53)46-30-14-16-32(17-15-30)49-42(55)37-20-29(25-50(37)2)28-10-12-31(13-11-28)48-43(56)38-21-33(26-51(38)3)47-41(54)9-7-19-59-40-23-36-35(22-39(40)58-4)44(57)52-18-6-5-8-34(52)24-45-36/h10-17,20-23,25-26,34,45H,5-9,18-19,24H2,1-4H3,(H,46,53)(H,47,54)(H,48,56)(H,49,55)
InChIKeyWPVCUFCWWGMNGP-UHFFFAOYSA-N
XLogP6.72
TPSA177.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.92
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide (CID 162489045) is N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccc(NC(C)=O)cc5)n(C)c4)cc3)n(C)c1)NCC1CCCCN1C2=O.
What is the InChIKey of N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is WPVCUFCWWGMNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N8O7/c1-27(53)46-30-14-16-32(17-15-30)49-42(55)37-20-29(25-50(37)2)28-10-12-31(13-11-28)48-43(56)38-21-33(26-51(38)3)47-41(54)9-7-19-59-40-23-36-35(22-39(40)58-4)44(57)52-18-6-5-8-34(52)24-45-36/h10-17,20-23,25-26,34,45H,5-9,18-19,24H2,1-4H3,(H,46,53)(H,47,54)(H,48,56)(H,49,55).
What are the key properties of N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide?
N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 800.92 g/mol, XLogP of 6.72, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 162489045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).