(2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C24H34N3O8S- — CID 156884644

About (2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

(2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 156884644) has the molecular formula C24H34N3O8S- and a molecular weight of 524.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• PubChem CID: 156884644
• Molecular Formula: C24H34N3O8S-
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.21
• IUPAC Name: (2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• SMILES: CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-]
• InChI: InChI=1S/C24H35N3O8S/c1-15(2)12-18(27-23(31)35-24(9-10-24)14-16-6-4-3-5-7-16)21(29)26-19(22(30)36(32,33)34)13-17-8-11-25-20(17)28/h3-7,15,17-19,22,30H,8-14H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t17-,18-,19-,22?/m0/s1
• InChIKey: WBPKENVNGGXPEP-KDLWQYFGSA-M
• XLogP: 0.78
• TPSA: 173.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The IUPAC name of (2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 156884644) is (2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-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-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The canonical SMILES for (2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CC1)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-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The InChIKey is WBPKENVNGGXPEP-KDLWQYFGSA-M. The full InChI is InChI=1S/C24H35N3O8S/c1-15(2)12-18(27-23(31)35-24(9-10-24)14-16-6-4-3-5-7-16)21(29)26-19(22(30)36(32,33)34)13-17-8-11-25-20(17)28/h3-7,15,17-19,22,30H,8-14H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t17-,18-,19-,22?/m0/s1.

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

(2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 524.62 g/mol, XLogP of 0.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 156884644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).