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

C31H36Cl3N3O4S — CID 125107594

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

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide (PubChem CID 125107594) has the molecular formula C31H36Cl3N3O4S and a molecular weight of 653.07 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
• PubChem CID: 125107594
• Molecular Formula: C31H36Cl3N3O4S
• Molecular Weight: 653.07 g/mol
• Exact Mass: 651.15
• IUPAC Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C31H36Cl3N3O4S/c1-4-22(2)35-31(39)29(19-23-10-6-5-7-11-23)36(21-24-15-16-27(33)28(34)18-24)30(38)14-9-17-37(42(3,40)41)26-13-8-12-25(32)20-26/h5-8,10-13,15-16,18,20,22,29H,4,9,14,17,19,21H2,1-3H3,(H,35,39)/t22-,29-/m0/s1
• InChIKey: NIKIRRQKJYOOBR-ZTOMLWHTSA-N
• XLogP: 6.75
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.07
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide (CID 125107594) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide.

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

The canonical SMILES for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.

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

The InChIKey is NIKIRRQKJYOOBR-ZTOMLWHTSA-N. The full InChI is InChI=1S/C31H36Cl3N3O4S/c1-4-22(2)35-31(39)29(19-23-10-6-5-7-11-23)36(21-24-15-16-27(33)28(34)18-24)30(38)14-9-17-37(42(3,40)41)26-13-8-12-25(32)20-26/h5-8,10-13,15-16,18,20,22,29H,4,9,14,17,19,21H2,1-3H3,(H,35,39)/t22-,29-/m0/s1.

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

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide has a molecular weight of 653.07 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 4 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-(3-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 125107594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).