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

C25H37N3O9S — CID 162623418

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

(1S,2S)-1-hydroxy-2-[[(2S)-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 162623418) has the molecular formula C25H37N3O9S and a molecular weight of 555.65 g/mol. Its IUPAC name is (1S,2S)-1-hydroxy-2-[[(2S)-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (1S,2S)-1-hydroxy-2-[[(2S)-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• PubChem CID: 162623418
• Molecular Formula: C25H37N3O9S
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.23
• IUPAC Name: (1S,2S)-1-hydroxy-2-[[(2S)-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• SMILES: COc1ccc([C@@H]2C[C@H]2COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O)(=O)O)cc1
• InChI: InChI=1S/C25H37N3O9S/c1-14(2)10-20(23(30)27-21(24(31)38(33,34)35)12-16-8-9-26-22(16)29)28-25(32)37-13-17-11-19(17)15-4-6-18(36-3)7-5-15/h4-7,14,16-17,19-21,24,31H,8-13H2,1-3H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t16-,17-,19-,20-,21-,24-/m0/s1
• InChIKey: GJLMLKMKSRQJFM-LPKXYDHTSA-N
• XLogP: 1.16
• TPSA: 180.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
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 (1S,2S)-1-hydroxy-2-[[(2S)-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The IUPAC name of (1S,2S)-1-hydroxy-2-[[(2S)-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 162623418) is (1S,2S)-1-hydroxy-2-[[(2S)-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for (1S,2S)-1-hydroxy-2-[[(2S)-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is COc1ccc([C@@H]2C[C@H]2COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O)(=O)O)cc1.

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

The InChIKey is GJLMLKMKSRQJFM-LPKXYDHTSA-N. The full InChI is InChI=1S/C25H37N3O9S/c1-14(2)10-20(23(30)27-21(24(31)38(33,34)35)12-16-8-9-26-22(16)29)28-25(32)37-13-17-11-19(17)15-4-6-18(36-3)7-5-15/h4-7,14,16-17,19-21,24,31H,8-13H2,1-3H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t16-,17-,19-,20-,21-,24-/m0/s1.

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

(1S,2S)-1-hydroxy-2-[[(2S)-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 555.65 g/mol, XLogP of 1.16, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-hydroxy-2-[[(2S)-2-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 162623418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).