N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide

C30H35N3O5 — CID 25315982

About N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide

N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 25315982) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25315982
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide
• SMILES: CC[C@H](C)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1
• InChI: InChI=1S/C30H35N3O5/c1-3-21(2)22-13-15-24(16-14-22)33(27(34)20-32-29(35)26-12-8-18-38-26)28(23-9-5-4-6-10-23)30(36)31-19-25-11-7-17-37-25/h4-6,8-10,12-16,18,21,25,28H,3,7,11,17,19-20H2,1-2H3,(H,31,36)(H,32,35)/t21-,25-,28-/m0/s1
• InChIKey: UFSLHIARULGDLI-QLADTWODSA-N
• XLogP: 4.59
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide (CID 25315982) is N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide is CC[C@H](C)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1.

What is the InChIKey of N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is UFSLHIARULGDLI-QLADTWODSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-3-21(2)22-13-15-24(16-14-22)33(27(34)20-32-29(35)26-12-8-18-38-26)28(23-9-5-4-6-10-23)30(36)31-19-25-11-7-17-37-25/h4-6,8-10,12-16,18,21,25,28H,3,7,11,17,19-20H2,1-2H3,(H,31,36)(H,32,35)/t21-,25-,28-/m0/s1.

What are the key properties of N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide?

N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2S)-butan-2-yl]-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25315982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).