[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium

C34H40N2O8P+ — CID 70364489

About [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium

[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium (PubChem CID 70364489) has the molecular formula C34H40N2O8P+ and a molecular weight of 635.67 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium
• PubChem CID: 70364489
• Molecular Formula: C34H40N2O8P+
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.25
• IUPAC Name: [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium
• SMILES: O=C(NCCCC[C@H](O[P+](=O)OC(CCc1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C34H39N2O8P/c37-32(36-24-12-19-29(36)33(38)39)31(20-10-11-23-35-34(40)42-25-27-15-6-2-7-16-27)44-45(41)43-30(28-17-8-3-9-18-28)22-21-26-13-4-1-5-14-26/h1-9,13-18,29-31H,10-12,19-25H2,(H-,35,38,39,40)/p+1/t29-,30?,31-/m0/s1
• InChIKey: AFOJQNSKNZCCMM-GAVYTZHXSA-O
• XLogP: 6.59
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium?

The IUPAC name of [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium (CID 70364489) is [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium.

What is the SMILES notation for [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium?

The canonical SMILES for [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium is O=C(NCCCC[C@H](O[P+](=O)OC(CCc1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)OCc1ccccc1.

What is the InChIKey of [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium?

The InChIKey is AFOJQNSKNZCCMM-GAVYTZHXSA-O. The full InChI is InChI=1S/C34H39N2O8P/c37-32(36-24-12-19-29(36)33(38)39)31(20-10-11-23-35-34(40)42-25-27-15-6-2-7-16-27)44-45(41)43-30(28-17-8-3-9-18-28)22-21-26-13-4-1-5-14-26/h1-9,13-18,29-31H,10-12,19-25H2,(H-,35,38,39,40)/p+1/t29-,30?,31-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium?

[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium has a molecular weight of 635.67 g/mol, XLogP of 6.59, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium is sourced from PubChem (CID 70364489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).