3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

C29H37N5O6 — CID 44577599

IUPAC3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H37N5O6/c1-38-22-12-10-21(11-13-22)30-29(32-27(36)20-9-14-24(39-2)25(18-20)40-3)31-23-8-4-5-17-34(28(23)37)19-26(35)33-15-6-7-16-33/h9-14,18,23H,4-8,15-17,19H2,1-3H3,(H2,30,31,32,36)/t23-/m0/s1
InChIKeyIPYSDRMEKGOGEA-QHCPKHFHSA-N
MW551.64 g/mol
LogP2.91
Rot. Bonds8

About 3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44577599) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
PubChem CID44577599
Molecular FormulaC29H37N5O6
Molecular Weight551.64 g/mol
Exact Mass551.27
IUPAC Name3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H37N5O6/c1-38-22-12-10-21(11-13-22)30-29(32-27(36)20-9-14-24(39-2)25(18-20)40-3)31-23-8-4-5-17-34(28(23)37)19-26(35)33-15-6-7-16-33/h9-14,18,23H,4-8,15-17,19H2,1-3H3,(H2,30,31,32,36)/t23-/m0/s1
InChIKeyIPYSDRMEKGOGEA-QHCPKHFHSA-N
XLogP2.91
TPSA121.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 52.91
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 3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44577599) is 3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is COc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The InChIKey is IPYSDRMEKGOGEA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-38-22-12-10-21(11-13-22)30-29(32-27(36)20-9-14-24(39-2)25(18-20)40-3)31-23-8-4-5-17-34(28(23)37)19-26(35)33-15-6-7-16-33/h9-14,18,23H,4-8,15-17,19H2,1-3H3,(H2,30,31,32,36)/t23-/m0/s1.
What are the key properties of 3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide has a molecular weight of 551.64 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 44577599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).