N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide

C31H35N3O4 — CID 97479562

About N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide (PubChem CID 97479562) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide
• PubChem CID: 97479562
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide
• SMILES: CC[C@@H](C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccco1
• InChI: InChI=1S/C31H35N3O4/c1-4-24(2)34(31(36)29-16-10-18-38-29)23-30(35)33(20-25-11-6-5-7-12-25)22-27-14-9-17-32(27)21-26-13-8-15-28(19-26)37-3/h5-19,24H,4,20-23H2,1-3H3/t24-/m1/s1
• InChIKey: NALUTWXTKXFDGY-XMMPIXPASA-N
• XLogP: 5.61
• TPSA: 67.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide (CID 97479562) is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide is CC[C@@H](C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccco1.

What is the InChIKey of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide?

The InChIKey is NALUTWXTKXFDGY-XMMPIXPASA-N. The full InChI is InChI=1S/C31H35N3O4/c1-4-24(2)34(31(36)29-16-10-18-38-29)23-30(35)33(20-25-11-6-5-7-12-25)22-27-14-9-17-32(27)21-26-13-8-15-28(19-26)37-3/h5-19,24H,4,20-23H2,1-3H3/t24-/m1/s1.

What are the key properties of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide?

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 97479562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).