N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

C27H38ClN3O4S — CID 100537318

About N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 100537318) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 100537318
• Molecular Formula: C27H38ClN3O4S
• Molecular Weight: 536.14 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C27H38ClN3O4S/c1-7-21(4)29-27(33)22(5)30(18-23-11-8-10-19(2)16-23)26(32)12-9-15-31(36(6,34)35)25-17-24(28)14-13-20(25)3/h8,10-11,13-14,16-17,21-22H,7,9,12,15,18H2,1-6H3,(H,29,33)/t21-,22+/m0/s1
• InChIKey: STJYXKVNTJNVKE-FCHUYYIVSA-N
• XLogP: 4.84
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.14
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The IUPAC name of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 100537318) is N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O.

What is the InChIKey of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The InChIKey is STJYXKVNTJNVKE-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H38ClN3O4S/c1-7-21(4)29-27(33)22(5)30(18-23-11-8-10-19(2)16-23)26(32)12-9-15-31(36(6,34)35)25-17-24(28)14-13-20(25)3/h8,10-11,13-14,16-17,21-22H,7,9,12,15,18H2,1-6H3,(H,29,33)/t21-,22+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 536.14 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 100537318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).