(2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C26H37N4O9S- — CID 177376865

About (2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

(2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 177376865) has the molecular formula C26H37N4O9S- and a molecular weight of 581.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• PubChem CID: 177376865
• Molecular Formula: C26H37N4O9S-
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.23
• IUPAC Name: (2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• SMILES: CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2ccccc2)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-]
• InChI: InChI=1S/C26H38N4O9S/c1-16(2)10-20(24(33)28-21(25(34)40(36,37)38)12-19-8-9-27-23(19)32)29-26(35)39-15-18-11-22(31)30(14-18)13-17-6-4-3-5-7-17/h3-7,16,18-21,25,34H,8-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,35)(H,36,37,38)/p-1/t18?,19-,20-,21-,25?/m0/s1
• InChIKey: YPCBLSVBUXIGNW-LTFGFYCNSA-M
• XLogP: 0.05
• TPSA: 194.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The IUPAC name of (2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 177376865) is (2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The canonical SMILES for (2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2ccccc2)C1)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-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The InChIKey is YPCBLSVBUXIGNW-LTFGFYCNSA-M. The full InChI is InChI=1S/C26H38N4O9S/c1-16(2)10-20(24(33)28-21(25(34)40(36,37)38)12-19-8-9-27-23(19)32)29-26(35)39-15-18-11-22(31)30(14-18)13-17-6-4-3-5-7-17/h3-7,16,18-21,25,34H,8-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,35)(H,36,37,38)/p-1/t18?,19-,20-,21-,25?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

(2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 581.67 g/mol, XLogP of 0.05, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(1-benzyl-5-oxopyrrolidin-3-yl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 177376865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).