N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide

C29H30N4O6S2 — CID 70015075

About N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide

N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide (PubChem CID 70015075) has the molecular formula C29H30N4O6S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide
• PubChem CID: 70015075
• Molecular Formula: C29H30N4O6S2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.16
• IUPAC Name: N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide
• SMILES: O=C(N[C@H](CS(=O)(=O)Cc1ccsc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1)C1CNC1
• InChI: InChI=1S/C29H30N4O6S2/c34-26(29-33-22-8-4-5-9-25(22)39-29)23(11-10-19-6-2-1-3-7-19)31-28(36)24(32-27(35)21-14-30-15-21)18-41(37,38)17-20-12-13-40-16-20/h1-9,12-13,16,21,23-24,30H,10-11,14-15,17-18H2,(H,31,36)(H,32,35)/t23-,24+/m0/s1
• InChIKey: FIDOAYMCZUFLNN-BJKOFHAPSA-N
• XLogP: 2.51
• TPSA: 147.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide (CID 70015075) is N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide is O=C(N[C@H](CS(=O)(=O)Cc1ccsc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1)C1CNC1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide?

The InChIKey is FIDOAYMCZUFLNN-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H30N4O6S2/c34-26(29-33-22-8-4-5-9-25(22)39-29)23(11-10-19-6-2-1-3-7-19)31-28(36)24(32-27(35)21-14-30-15-21)18-41(37,38)17-20-12-13-40-16-20/h1-9,12-13,16,21,23-24,30H,10-11,14-15,17-18H2,(H,31,36)(H,32,35)/t23-,24+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide?

N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide has a molecular weight of 594.72 g/mol, XLogP of 2.51, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide is sourced from PubChem (CID 70015075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).