N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide

C34H37N3O5S — CID 52943040

About N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide

N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide (PubChem CID 52943040) has the molecular formula C34H37N3O5S and a molecular weight of 599.75 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide
• PubChem CID: 52943040
• Molecular Formula: C34H37N3O5S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.25
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide
• SMILES: Cc1ccsc1CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)[C@@H](C)O
• InChI: InChI=1S/C34H37N3O5S/c1-23-19-20-43-30(23)21-35-33(40)29(18-13-25-9-5-3-6-10-25)36-34(41)31(24(2)38)37-32(39)27-14-16-28(17-15-27)42-22-26-11-7-4-8-12-26/h3-12,14-17,19-20,24,29,31,38H,13,18,21-22H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/t24-,29+,31+/m1/s1
• InChIKey: ARBUDFCHDYTBDG-AVKNQKEWSA-N
• XLogP: 4.55
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide (CID 52943040) is N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide is Cc1ccsc1CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)[C@@H](C)O.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide?

The InChIKey is ARBUDFCHDYTBDG-AVKNQKEWSA-N. The full InChI is InChI=1S/C34H37N3O5S/c1-23-19-20-43-30(23)21-35-33(40)29(18-13-25-9-5-3-6-10-25)36-34(41)31(24(2)38)37-32(39)27-14-16-28(17-15-27)42-22-26-11-7-4-8-12-26/h3-12,14-17,19-20,24,29,31,38H,13,18,21-22H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/t24-,29+,31+/m1/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide?

N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide has a molecular weight of 599.75 g/mol, XLogP of 4.55, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 52943040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).