N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide

C33H26ClF2N3O4 — CID 10077337

About N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide

N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide (PubChem CID 10077337) has the molecular formula C33H26ClF2N3O4 and a molecular weight of 602.04 g/mol. Its IUPAC name is N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide
• PubChem CID: 10077337
• Molecular Formula: C33H26ClF2N3O4
• Molecular Weight: 602.04 g/mol
• Exact Mass: 601.16
• IUPAC Name: N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide
• SMILES: CC[C@H](NC(=O)C(Cc1c(F)cccc1F)NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C33H26ClF2N3O4/c1-2-26(30(40)33-39-27-12-5-6-13-29(27)43-33)37-32(42)28(18-22-24(35)10-7-11-25(22)36)38-31(41)20-16-14-19(15-17-20)21-8-3-4-9-23(21)34/h3-17,26,28H,2,18H2,1H3,(H,37,42)(H,38,41)/t26-,28?/m0/s1
• InChIKey: KSYWGHRVQFOVOZ-QODXOHEASA-N
• XLogP: 6.55
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.04
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide?

The IUPAC name of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide (CID 10077337) is N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide.

What is the SMILES notation for N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide?

The canonical SMILES for N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide is CC[C@H](NC(=O)C(Cc1c(F)cccc1F)NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide?

The InChIKey is KSYWGHRVQFOVOZ-QODXOHEASA-N. The full InChI is InChI=1S/C33H26ClF2N3O4/c1-2-26(30(40)33-39-27-12-5-6-13-29(27)43-33)37-32(42)28(18-22-24(35)10-7-11-25(22)36)38-31(41)20-16-14-19(15-17-20)21-8-3-4-9-23(21)34/h3-17,26,28H,2,18H2,1H3,(H,37,42)(H,38,41)/t26-,28?/m0/s1.

What are the key properties of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide?

N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide has a molecular weight of 602.04 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide is sourced from PubChem (CID 10077337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).