N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide

C32H41N3O4 — CID 25316748

About N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide

N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 25316748) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25316748
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide
• SMILES: CC[C@H](C)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C32H41N3O4/c1-8-22(4)24-15-17-26(18-16-24)35(28(36)20-33-30(37)27-10-9-19-39-27)29(31(38)34-32(5,6)7)25-13-11-23(12-14-25)21(2)3/h9-19,21-22,29H,8,20H2,1-7H3,(H,33,37)(H,34,38)/t22-,29+/m0/s1
• InChIKey: ZPLXRKAMAXCHSQ-PZGXJGMVSA-N
• XLogP: 6.34
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide (CID 25316748) is N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide is CC[C@H](C)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is ZPLXRKAMAXCHSQ-PZGXJGMVSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-8-22(4)24-15-17-26(18-16-24)35(28(36)20-33-30(37)27-10-9-19-39-27)29(31(38)34-32(5,6)7)25-13-11-23(12-14-25)21(2)3/h9-19,21-22,29H,8,20H2,1-7H3,(H,33,37)(H,34,38)/t22-,29+/m0/s1.

What are the key properties of N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide?

N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2S)-butan-2-yl]-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]anilino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25316748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).