N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide

C33H39N7O5 — CID 59970022

IUPACN-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N4CCCC4)nc3)ccc2o1
InChIInChI=1S/C33H39N7O5/c1-22-18-24-19-25(10-12-28(24)45-22)35-33(37-30(42)23-9-11-26(34-20-23)31(43)39-15-6-7-16-39)36-27-8-2-3-17-40(32(27)44)21-29(41)38-13-4-5-14-38/h9-12,18-20,27H,2-8,13-17,21H2,1H3,(H2,35,36,37,42)/t27-/m0/s1
InChIKeyMRPIPWVOYZUQJE-MHZLTWQESA-N
MW613.72 g/mol
LogP3.57
Rot. Bonds6

About N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide

N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide (PubChem CID 59970022) has the molecular formula C33H39N7O5 and a molecular weight of 613.72 g/mol. Its IUPAC name is N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
PubChem CID59970022
Molecular FormulaC33H39N7O5
Molecular Weight613.72 g/mol
Exact Mass613.30
IUPAC NameN-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N4CCCC4)nc3)ccc2o1
InChIInChI=1S/C33H39N7O5/c1-22-18-24-19-25(10-12-28(24)45-22)35-33(37-30(42)23-9-11-26(34-20-23)31(43)39-15-6-7-16-39)36-27-8-2-3-17-40(32(27)44)21-29(41)38-13-4-5-14-38/h9-12,18-20,27H,2-8,13-17,21H2,1H3,(H2,35,36,37,42)/t27-/m0/s1
InChIKeyMRPIPWVOYZUQJE-MHZLTWQESA-N
XLogP3.57
TPSA140.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide?
The IUPAC name of N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide (CID 59970022) is N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide?
The canonical SMILES for N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N4CCCC4)nc3)ccc2o1.
What is the InChIKey of N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide?
The InChIKey is MRPIPWVOYZUQJE-MHZLTWQESA-N. The full InChI is InChI=1S/C33H39N7O5/c1-22-18-24-19-25(10-12-28(24)45-22)35-33(37-30(42)23-9-11-26(34-20-23)31(43)39-15-6-7-16-39)36-27-8-2-3-17-40(32(27)44)21-29(41)38-13-4-5-14-38/h9-12,18-20,27H,2-8,13-17,21H2,1H3,(H2,35,36,37,42)/t27-/m0/s1.
What are the key properties of N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide?
N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide has a molecular weight of 613.72 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide is sourced from PubChem (CID 59970022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).