(2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C27H41N4O7S- — CID 156883831

About (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

(2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 156883831) has the molecular formula C27H41N4O7S- and a molecular weight of 565.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• PubChem CID: 156883831
• Molecular Formula: C27H41N4O7S-
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.27
• IUPAC Name: (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• SMILES: CC(C)C[C@H](NC(=O)N(Cc1ccccc1)C1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-]
• InChI: InChI=1S/C27H42N4O7S/c1-18(2)15-22(25(33)29-23(26(34)39(36,37)38)16-20-13-14-28-24(20)32)30-27(35)31(21-11-7-4-8-12-21)17-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-23,26,34H,4,7-8,11-17H2,1-2H3,(H,28,32)(H,29,33)(H,30,35)(H,36,37,38)/p-1/t20-,22-,23-,26?/m0/s1
• InChIKey: AMYYCDRZYNQMBQ-PTFKTHEZSA-M
• XLogP: 1.82
• TPSA: 167.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The IUPAC name of (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 156883831) is (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The canonical SMILES for (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)N(Cc1ccccc1)C1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].

What is the InChIKey of (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The InChIKey is AMYYCDRZYNQMBQ-PTFKTHEZSA-M. The full InChI is InChI=1S/C27H42N4O7S/c1-18(2)15-22(25(33)29-23(26(34)39(36,37)38)16-20-13-14-28-24(20)32)30-27(35)31(21-11-7-4-8-12-21)17-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-23,26,34H,4,7-8,11-17H2,1-2H3,(H,28,32)(H,29,33)(H,30,35)(H,36,37,38)/p-1/t20-,22-,23-,26?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

(2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 565.71 g/mol, XLogP of 1.82, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 156883831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).