2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid

C26H39N3O9S — CID 134211437

About 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid

2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid (PubChem CID 134211437) has the molecular formula C26H39N3O9S and a molecular weight of 569.68 g/mol. Its IUPAC name is 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid
• PubChem CID: 134211437
• Molecular Formula: C26H39N3O9S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.24
• IUPAC Name: 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid
• SMILES: CCCCC(=O)OC(C(C[C@@H]1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)S(=O)(=O)O
• InChI: InChI=1S/C26H39N3O9S/c1-4-5-11-22(30)38-25(39(34,35)36)21(15-19-12-13-27-23(19)31)28-24(32)20(14-17(2)3)29-26(33)37-16-18-9-7-6-8-10-18/h6-10,17,19-21,25H,4-5,11-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)(H,34,35,36)/t19-,20?,21?,25?/m0/s1
• InChIKey: OTFDPOLRAUOHMD-IMKSVTHHSA-N
• XLogP: 2.29
• TPSA: 177.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	2.29
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 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid?

The IUPAC name of 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid (CID 134211437) is 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid.

What is the SMILES notation for 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid?

The canonical SMILES for 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid is CCCCC(=O)OC(C(C[C@@H]1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)S(=O)(=O)O.

What is the InChIKey of 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid?

The InChIKey is OTFDPOLRAUOHMD-IMKSVTHHSA-N. The full InChI is InChI=1S/C26H39N3O9S/c1-4-5-11-22(30)38-25(39(34,35)36)21(15-19-12-13-27-23(19)31)28-24(32)20(14-17(2)3)29-26(33)37-16-18-9-7-6-8-10-18/h6-10,17,19-21,25H,4-5,11-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)(H,34,35,36)/t19-,20?,21?,25?/m0/s1.

What are the key properties of 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid?

2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid has a molecular weight of 569.68 g/mol, XLogP of 2.29, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid is sourced from PubChem (CID 134211437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).