N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

C32H40ClN3O5S — CID 125106988

About N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 125106988) has the molecular formula C32H40ClN3O5S and a molecular weight of 614.21 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• PubChem CID: 125106988
• Molecular Formula: C32H40ClN3O5S
• Molecular Weight: 614.21 g/mol
• Exact Mass: 613.24
• IUPAC Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
• InChI: InChI=1S/C32H40ClN3O5S/c1-5-24(2)34-32(38)30(22-25-11-7-6-8-12-25)35(23-26-13-9-14-29(21-26)41-3)31(37)15-10-20-36(42(4,39)40)28-18-16-27(33)17-19-28/h6-9,11-14,16-19,21,24,30H,5,10,15,20,22-23H2,1-4H3,(H,34,38)/t24-,30-/m0/s1
• InChIKey: MBAZOMMORHVWPH-NGQVCNFZSA-N
• XLogP: 5.45
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.21
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 125106988) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The InChIKey is MBAZOMMORHVWPH-NGQVCNFZSA-N. The full InChI is InChI=1S/C32H40ClN3O5S/c1-5-24(2)34-32(38)30(22-25-11-7-6-8-12-25)35(23-26-13-9-14-29(21-26)41-3)31(37)15-10-20-36(42(4,39)40)28-18-16-27(33)17-19-28/h6-9,11-14,16-19,21,24,30H,5,10,15,20,22-23H2,1-4H3,(H,34,38)/t24-,30-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 614.21 g/mol, XLogP of 5.45, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125106988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).