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

C26H38N3O9S- — CID 156884640

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

(2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 156884640) has the molecular formula C26H38N3O9S- and a molecular weight of 568.67 g/mol. Its IUPAC name is (2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: (2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• PubChem CID: 156884640
• Molecular Formula: C26H38N3O9S-
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.23
• IUPAC Name: (2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• SMILES: CC(C)C[C@H](NC(=O)OC1(Cc2cccc(O)c2)CCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-]
• InChI: InChI=1S/C26H39N3O9S/c1-16(2)12-20(23(32)28-21(24(33)39(35,36)37)14-18-8-11-27-22(18)31)29-25(34)38-26(9-3-4-10-26)15-17-6-5-7-19(30)13-17/h5-7,13,16,18,20-21,24,30,33H,3-4,8-12,14-15H2,1-2H3,(H,27,31)(H,28,32)(H,29,34)(H,35,36,37)/p-1/t18-,20-,21-,24?/m0/s1
• InChIKey: QNYXYBGURMTIGB-FTLHBZISSA-M
• XLogP: 1.26
• TPSA: 194.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	5
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)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The IUPAC name of (2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 156884640) is (2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

What is the SMILES notation for (2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The canonical SMILES for (2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)OC1(Cc2cccc(O)c2)CCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].

What is the InChIKey of (2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The InChIKey is QNYXYBGURMTIGB-FTLHBZISSA-M. The full InChI is InChI=1S/C26H39N3O9S/c1-16(2)12-20(23(32)28-21(24(33)39(35,36)37)14-18-8-11-27-22(18)31)29-25(34)38-26(9-3-4-10-26)15-17-6-5-7-19(30)13-17/h5-7,13,16,18,20-21,24,30,33H,3-4,8-12,14-15H2,1-2H3,(H,27,31)(H,28,32)(H,29,34)(H,35,36,37)/p-1/t18-,20-,21-,24?/m0/s1.

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

(2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 568.67 g/mol, XLogP of 1.26, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 156884640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).