(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide

C26H44N4O5S — CID 156887307

About (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide (PubChem CID 156887307) has the molecular formula C26H44N4O5S and a molecular weight of 524.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide
• PubChem CID: 156887307
• Molecular Formula: C26H44N4O5S
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.30
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C26H44N4O5S/c1-16(2)14-21(30-25(34)22(27-17(3)31)15-18-8-6-5-7-9-18)24(33)29-20(12-13-36-4)23(32)26(35)28-19-10-11-19/h16,18-22H,5-15H2,1-4H3,(H,27,31)(H,28,35)(H,29,33)(H,30,34)/t20-,21-,22-/m0/s1
• InChIKey: ULZPAACJIMYGJQ-FKBYEOEOSA-N
• XLogP: 2.08
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide (CID 156887307) is (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The InChIKey is ULZPAACJIMYGJQ-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H44N4O5S/c1-16(2)14-21(30-25(34)22(27-17(3)31)15-18-8-6-5-7-9-18)24(33)29-20(12-13-36-4)23(32)26(35)28-19-10-11-19/h16,18-22H,5-15H2,1-4H3,(H,27,31)(H,28,35)(H,29,33)(H,30,34)/t20-,21-,22-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide has a molecular weight of 524.73 g/mol, XLogP of 2.08, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 156887307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).