N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide

C21H28ClN3O3 — CID 7217557

About N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide

N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 7217557) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 7217557
• Molecular Formula: C21H28ClN3O3
• Molecular Weight: 405.93 g/mol
• Exact Mass: 405.18
• IUPAC Name: N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide
• SMILES: CC[C@H](C)NC(=O)c1coc(CN(C(=O)[C@H](Cl)c2ccccc2)[C@@H](C)CC)n1
• InChI: InChI=1S/C21H28ClN3O3/c1-5-14(3)23-20(26)17-13-28-18(24-17)12-25(15(4)6-2)21(27)19(22)16-10-8-7-9-11-16/h7-11,13-15,19H,5-6,12H2,1-4H3,(H,23,26)/t14-,15-,19+/m0/s1
• InChIKey: MDZGNXVXVKMXOR-YZVOILCLSA-N
• XLogP: 4.31
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.93
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 7217557) is N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide is CC[C@H](C)NC(=O)c1coc(CN(C(=O)[C@H](Cl)c2ccccc2)[C@@H](C)CC)n1.

What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is MDZGNXVXVKMXOR-YZVOILCLSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-5-14(3)23-20(26)17-13-28-18(24-17)12-25(15(4)6-2)21(27)19(22)16-10-8-7-9-11-16/h7-11,13-15,19H,5-6,12H2,1-4H3,(H,23,26)/t14-,15-,19+/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide?

N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 7217557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).