ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate

C35H40N3O7PS — CID 101493422

IUPACethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate
SMILESCCOC(=O)CCNP(=O)(c1ccccc1)[C@@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C35H40N3O7PS/c1-2-44-33(39)23-24-36-46(41,32-21-13-6-14-22-32)34(30-19-11-5-12-20-30)38-47(42,43)27-31(25-28-15-7-3-8-16-28)37-35(40)45-26-29-17-9-4-10-18-29/h3-22,31,34,38H,2,23-27H2,1H3,(H,36,41)(H,37,40)/t31-,34+,46?/m0/s1
InChIKeyUSOMAFLUDOIASU-VCEJEJGESA-N
MW677.76 g/mol
LogP5.29
Rot. Bonds17

About ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate

ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate (PubChem CID 101493422) has the molecular formula C35H40N3O7PS and a molecular weight of 677.76 g/mol. Its IUPAC name is ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate
PubChem CID101493422
Molecular FormulaC35H40N3O7PS
Molecular Weight677.76 g/mol
Exact Mass677.23
IUPAC Nameethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate
SMILESCCOC(=O)CCNP(=O)(c1ccccc1)[C@@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C35H40N3O7PS/c1-2-44-33(39)23-24-36-46(41,32-21-13-6-14-22-32)34(30-19-11-5-12-20-30)38-47(42,43)27-31(25-28-15-7-3-8-16-28)37-35(40)45-26-29-17-9-4-10-18-29/h3-22,31,34,38H,2,23-27H2,1H3,(H,36,41)(H,37,40)/t31-,34+,46?/m0/s1
InChIKeyUSOMAFLUDOIASU-VCEJEJGESA-N
XLogP5.29
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

phenyl-[phenyl-[[(2S)-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphinic acid
CID 135065884
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 98005835
ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
CID 11060960
benzyl N-[(2S)-1-chlorosulfonyl-3-phenylpropan-2-yl]carbamate
CID 11337603
ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate
CID 16724579
ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate
CID 135065879
ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
CID 102081203
benzyl N-[phenyl-[phenyl(phenylmethoxy)phosphoryl]methyl]carbamate
CID 15183613
methoxy-[3-phenyl-2-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 23213402
ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate
CID 67642564
ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate
CID 102422359
2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid
CID 141167008

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate?
The IUPAC name of ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate (CID 101493422) is ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate?
The canonical SMILES for ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate is CCOC(=O)CCNP(=O)(c1ccccc1)[C@@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate?
The InChIKey is USOMAFLUDOIASU-VCEJEJGESA-N. The full InChI is InChI=1S/C35H40N3O7PS/c1-2-44-33(39)23-24-36-46(41,32-21-13-6-14-22-32)34(30-19-11-5-12-20-30)38-47(42,43)27-31(25-28-15-7-3-8-16-28)37-35(40)45-26-29-17-9-4-10-18-29/h3-22,31,34,38H,2,23-27H2,1H3,(H,36,41)(H,37,40)/t31-,34+,46?/m0/s1.
What are the key properties of ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate?
ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate has a molecular weight of 677.76 g/mol, XLogP of 5.29, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 101493422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).