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

C32H35N7O4 — CID 59970107

IUPACN-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrrol-1-ylpyridine-3-carboxamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(-n4cccc4)nc3)ccc2o1
InChIInChI=1S/C32H35N7O4/c1-22-18-24-19-25(10-11-27(24)43-22)34-32(36-30(41)23-9-12-28(33-20-23)37-13-4-5-14-37)35-26-8-2-3-17-39(31(26)42)21-29(40)38-15-6-7-16-38/h4-5,9-14,18-20,26H,2-3,6-8,15-17,21H2,1H3,(H2,34,35,36,41)/t26-/m0/s1
InChIKeyVBTZJNCRKNQRHZ-SANMLTNESA-N
MW581.68 g/mol
LogP4.13
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-pyrrol-1-ylpyridine-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-pyrrol-1-ylpyridine-3-carboxamide (PubChem CID 59970107) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 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-pyrrol-1-ylpyridine-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-pyrrol-1-ylpyridine-3-carboxamide
PubChem CID59970107
Molecular FormulaC32H35N7O4
Molecular Weight581.68 g/mol
Exact Mass581.28
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-pyrrol-1-ylpyridine-3-carboxamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(-n4cccc4)nc3)ccc2o1
InChIInChI=1S/C32H35N7O4/c1-22-18-24-19-25(10-11-27(24)43-22)34-32(36-30(41)23-9-12-28(33-20-23)37-13-4-5-14-37)35-26-8-2-3-17-39(31(26)42)21-29(40)38-15-6-7-16-38/h4-5,9-14,18-20,26H,2-3,6-8,15-17,21H2,1H3,(H2,34,35,36,41)/t26-/m0/s1
InChIKeyVBTZJNCRKNQRHZ-SANMLTNESA-N
XLogP4.13
TPSA125.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 54.13
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-pyrrol-1-ylpyridine-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-pyrrol-1-ylpyridine-3-carboxamide (CID 59970107) 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-pyrrol-1-ylpyridine-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-pyrrol-1-ylpyridine-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-pyrrol-1-ylpyridine-3-carboxamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(-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-pyrrol-1-ylpyridine-3-carboxamide?
The InChIKey is VBTZJNCRKNQRHZ-SANMLTNESA-N. The full InChI is InChI=1S/C32H35N7O4/c1-22-18-24-19-25(10-11-27(24)43-22)34-32(36-30(41)23-9-12-28(33-20-23)37-13-4-5-14-37)35-26-8-2-3-17-39(31(26)42)21-29(40)38-15-6-7-16-38/h4-5,9-14,18-20,26H,2-3,6-8,15-17,21H2,1H3,(H2,34,35,36,41)/t26-/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-pyrrol-1-ylpyridine-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-pyrrol-1-ylpyridine-3-carboxamide has a molecular weight of 581.68 g/mol, XLogP of 4.13, 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-pyrrol-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 59970107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).