N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide

C25H33ClN2O3S — CID 100623031

About N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 100623031) has the molecular formula C25H33ClN2O3S and a molecular weight of 477.07 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide
• PubChem CID: 100623031
• Molecular Formula: C25H33ClN2O3S
• Molecular Weight: 477.07 g/mol
• Exact Mass: 476.19
• IUPAC Name: N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1
• InChI: InChI=1S/C25H33ClN2O3S/c1-5-18(2)27-25(30)19(3)28(17-20-8-12-22(31-4)13-9-20)24(29)7-6-16-32-23-14-10-21(26)11-15-23/h8-15,18-19H,5-7,16-17H2,1-4H3,(H,27,30)/t18-,19+/m1/s1
• InChIKey: ZLEROUSZAMNCHE-MOPGFXCFSA-N
• XLogP: 5.55
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.07
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide?

The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide (CID 100623031) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide?

The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1.

What is the InChIKey of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide?

The InChIKey is ZLEROUSZAMNCHE-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H33ClN2O3S/c1-5-18(2)27-25(30)19(3)28(17-20-8-12-22(31-4)13-9-20)24(29)7-6-16-32-23-14-10-21(26)11-15-23/h8-15,18-19H,5-7,16-17H2,1-4H3,(H,27,30)/t18-,19+/m1/s1.

What are the key properties of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide?

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 477.07 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 100623031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).