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

C33H36N3O7P — CID 45485266

IUPAC(2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)P(=O)(O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,26,28-30,34H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t26-,28+,29-,30-/m1/s1
InChIKeyIMPJIKIXNAGRCR-RRFVUZEHSA-N
MW617.64 g/mol
LogP5.21
Rot. Bonds12

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

(2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 45485266) has the molecular formula C33H36N3O7P and a molecular weight of 617.64 g/mol. Its IUPAC name is (2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID45485266
Molecular FormulaC33H36N3O7P
Molecular Weight617.64 g/mol
Exact Mass617.23
IUPAC Name(2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)P(=O)(O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,26,28-30,34H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t26-,28+,29-,30-/m1/s1
InChIKeyIMPJIKIXNAGRCR-RRFVUZEHSA-N
XLogP5.21
TPSA157.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 55.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 45485266) is (2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1ccccc1)P(=O)(O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IMPJIKIXNAGRCR-RRFVUZEHSA-N. The full InChI is InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,26,28-30,34H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t26-,28+,29-,30-/m1/s1.
What are the key properties of (2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 617.64 g/mol, XLogP of 5.21, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,2R)-2-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 45485266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).