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

C22H37N3O8S — CID 155804609

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

(1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 155804609) has the molecular formula C22H37N3O8S and a molecular weight of 503.62 g/mol. Its IUPAC name is (1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• PubChem CID: 155804609
• Molecular Formula: C22H37N3O8S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.23
• IUPAC Name: (1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]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]1C[C@H]2CC[C@@H]1C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O
• InChI: InChI=1S/C22H37N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h12-18,21,28H,3-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21-/m0/s1
• InChIKey: CDEICDIJDMTLMS-JBKSVKCVSA-N
• XLogP: 0.78
• TPSA: 171.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	5
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 (1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The IUPAC name of (1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 155804609) is (1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for (1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]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]1C[C@H]2CC[C@@H]1C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O.

What is the InChIKey of (1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The InChIKey is CDEICDIJDMTLMS-JBKSVKCVSA-N. The full InChI is InChI=1S/C22H37N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h12-18,21,28H,3-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21-/m0/s1.

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

(1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 503.62 g/mol, XLogP of 0.78, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 155804609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).