(2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C40H39N4O8P — CID 18388964

About (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18388964) has the molecular formula C40H39N4O8P and a molecular weight of 734.75 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18388964
• Molecular Formula: C40H39N4O8P
• Molecular Weight: 734.75 g/mol
• Exact Mass: 734.25
• IUPAC Name: (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(N[C@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C40H39N4O8P/c45-38(42-36(39(46)47)22-30-24-41-34-19-11-10-18-33(30)34)31(21-32-23-35(44-52-32)29-16-8-3-9-17-29)26-53(49,50)37(20-27-12-4-1-5-13-27)43-40(48)51-25-28-14-6-2-7-15-28/h1-19,23-24,31,36-37,41H,20-22,25-26H2,(H,42,45)(H,43,48)(H,46,47)(H,49,50)/t31-,36-,37+/m1/s1
• InChIKey: ITMFWUAKJPURIP-ZPPRUVJKSA-N
• XLogP: 6.56
• TPSA: 183.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.75
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18388964) is (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1.

What is the InChIKey of (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is ITMFWUAKJPURIP-ZPPRUVJKSA-N. The full InChI is InChI=1S/C40H39N4O8P/c45-38(42-36(39(46)47)22-30-24-41-34-19-11-10-18-33(30)34)31(21-32-23-35(44-52-32)29-16-8-3-9-17-29)26-53(49,50)37(20-27-12-4-1-5-13-27)43-40(48)51-25-28-14-6-2-7-15-28/h1-19,23-24,31,36-37,41H,20-22,25-26H2,(H,42,45)(H,43,48)(H,46,47)(H,49,50)/t31-,36-,37+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 734.75 g/mol, XLogP of 6.56, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18388964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).