N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide

C30H37N3O4 — CID 25316725

About N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide

N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide (PubChem CID 25316725) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25316725
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide
• SMILES: Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C(C)C)cc2)c1C
• InChI: InChI=1S/C30H37N3O4/c1-19(2)22-13-15-23(16-14-22)27(29(36)32-30(5,6)7)33(24-11-8-10-20(3)21(24)4)26(34)18-31-28(35)25-12-9-17-37-25/h8-17,19,27H,18H2,1-7H3,(H,31,35)(H,32,36)/t27-/m1/s1
• InChIKey: PFEOWKBSJCQACS-HHHXNRCGSA-N
• XLogP: 5.44
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide (CID 25316725) is N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide is Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C(C)C)cc2)c1C.

What is the InChIKey of N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide?

The InChIKey is PFEOWKBSJCQACS-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-19(2)22-13-15-23(16-14-22)27(29(36)32-30(5,6)7)33(24-11-8-10-20(3)21(24)4)26(34)18-31-28(35)25-12-9-17-37-25/h8-17,19,27H,18H2,1-7H3,(H,31,35)(H,32,36)/t27-/m1/s1.

What are the key properties of N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide?

N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 503.64 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25316725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).