(2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

C27H42N4O9S — CID 177380319

About (2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 177380319) has the molecular formula C27H42N4O9S and a molecular weight of 598.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• PubChem CID: 177380319
• Molecular Formula: C27H42N4O9S
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.27
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• SMILES: CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]1C[C@@H]2C=C[C@H]1C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
• InChI: InChI=1S/C27H42N4O9S/c1-15(2)9-21(25(34)29-22(26(35)41(37,38)39)12-18-7-8-28-24(18)33)30-27(36)40-14-20-5-6-23(32)31(20)13-19-11-16-3-4-17(19)10-16/h3-4,15-22,26,35H,5-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19-,20+,21+,22+,26?/m1/s1
• InChIKey: DZWIJESAJPXJIB-CILHURLQSA-N
• XLogP: 0.55
• TPSA: 191.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 177380319) is (2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]1C[C@@H]2C=C[C@H]1C2)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-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The InChIKey is DZWIJESAJPXJIB-CILHURLQSA-N. The full InChI is InChI=1S/C27H42N4O9S/c1-15(2)9-21(25(34)29-22(26(35)41(37,38)39)12-18-7-8-28-24(18)33)30-27(36)40-14-20-5-6-23(32)31(20)13-19-11-16-3-4-17(19)10-16/h3-4,15-22,26,35H,5-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19-,20+,21+,22+,26?/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

(2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 598.72 g/mol, XLogP of 0.55, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-oxopyrrolidin-2-yl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 177380319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).