N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide

C29H34ClN3O4 — CID 25315036

About N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 25315036) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25315036
• Molecular Formula: C29H34ClN3O4
• Molecular Weight: 524.06 g/mol
• Exact Mass: 523.22
• IUPAC Name: N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide
• SMILES: CC(C)c1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc(Cl)cc2)C(=O)CNC(=O)c2ccco2)cc1
• InChI: InChI=1S/C29H34ClN3O4/c1-19(2)21-10-12-22(13-11-21)26(28(36)32-29(3,4)5)33(18-20-8-14-23(30)15-9-20)25(34)17-31-27(35)24-7-6-16-37-24/h6-16,19,26H,17-18H2,1-5H3,(H,31,35)(H,32,36)/t26-/m1/s1
• InChIKey: NHNGTLXWPRHGPX-AREMUKBSSA-N
• XLogP: 5.47
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.06
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide (CID 25315036) is N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide is CC(C)c1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc(Cl)cc2)C(=O)CNC(=O)c2ccco2)cc1.

What is the InChIKey of N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is NHNGTLXWPRHGPX-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34ClN3O4/c1-19(2)21-10-12-22(13-11-21)26(28(36)32-29(3,4)5)33(18-20-8-14-23(30)15-9-20)25(34)17-31-27(35)24-7-6-16-37-24/h6-16,19,26H,17-18H2,1-5H3,(H,31,35)(H,32,36)/t26-/m1/s1.

What are the key properties of N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide?

N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 524.06 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25315036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).