(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide

C27H52N4O5S — CID 45259043

About (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide

(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide (PubChem CID 45259043) has the molecular formula C27H52N4O5S and a molecular weight of 544.80 g/mol. Its IUPAC name is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide.

Molecular Properties

• Compound Name: (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
• PubChem CID: 45259043
• Molecular Formula: C27H52N4O5S
• Molecular Weight: 544.80 g/mol
• Exact Mass: 544.37
• IUPAC Name: (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
• InChI: InChI=1S/C27H52N4O5S/c1-9-10-12-28-25(34)19(6)16-24(33)22(14-17(2)3)31-26(35)21(11-13-37-8)30-27(36)23(15-18(4)5)29-20(7)32/h17-19,21-24,33H,9-16H2,1-8H3,(H,28,34)(H,29,32)(H,30,36)(H,31,35)/t19-,21+,22+,23+,24+/m1/s1
• InChIKey: PEWRQHFGBBTOMS-FFYZIMEISA-N
• XLogP: 2.61
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.80
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

The IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide (CID 45259043) is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide.

What is the SMILES notation for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

The canonical SMILES for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O.

What is the InChIKey of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

The InChIKey is PEWRQHFGBBTOMS-FFYZIMEISA-N. The full InChI is InChI=1S/C27H52N4O5S/c1-9-10-12-28-25(34)19(6)16-24(33)22(14-17(2)3)31-26(35)21(11-13-37-8)30-27(36)23(15-18(4)5)29-20(7)32/h17-19,21-24,33H,9-16H2,1-8H3,(H,28,34)(H,29,32)(H,30,36)(H,31,35)/t19-,21+,22+,23+,24+/m1/s1.

What are the key properties of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide has a molecular weight of 544.80 g/mol, XLogP of 2.61, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide is sourced from PubChem (CID 45259043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).