[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate

C28H28N2O6 — CID 15017769

IUPAC[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1ccccc1
InChIInChI=1S/C28H28N2O6/c1-20(25(31)19-35-27(33)23-15-9-4-10-16-23)29-26(32)24(17-21-11-5-2-6-12-21)30-28(34)36-18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3,(H,29,32)(H,30,34)/t20-,24-/m0/s1
InChIKeyYXUCSBVIZHHTIL-RDPSFJRHSA-N
MW488.54 g/mol
LogP3.45
Rot. Bonds11

About [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate

[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate (PubChem CID 15017769) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate.

Molecular Properties

Compound Name[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate
PubChem CID15017769
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1ccccc1
InChIInChI=1S/C28H28N2O6/c1-20(25(31)19-35-27(33)23-15-9-4-10-16-23)29-26(32)24(17-21-11-5-2-6-12-21)30-28(34)36-18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3,(H,29,32)(H,30,34)/t20-,24-/m0/s1
InChIKeyYXUCSBVIZHHTIL-RDPSFJRHSA-N
XLogP3.45
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Mdl-28170
CID 72430
Mdl 201053
CID 122019
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester
CID 5289424
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
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CID 44143092
Z-FA-Fmk
CID 5311161
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478229
Cathepsin L Inhibitor I
CID 16760359
benzyl N-[(1S)-1-{[(2S)-4-methoxy-3-oxobutan-2-yl]carbamoyl}-3-methylbutyl]carbamate
CID 23648441
L-Valinamide, N-((phenylmethoxy)carbonyl)glycyl-N-(3,3-difluoro-2-oxo-5-phenyl-1-(phenylmethyl)pentyl)-, (S)-
CID 452985
[(S)-1-((S)-1-Benzyl-2-oxo-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 455772

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate?
The IUPAC name of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate (CID 15017769) is [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate.
What is the SMILES notation for [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate?
The canonical SMILES for [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1ccccc1.
What is the InChIKey of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate?
The InChIKey is YXUCSBVIZHHTIL-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-20(25(31)19-35-27(33)23-15-9-4-10-16-23)29-26(32)24(17-21-11-5-2-6-12-21)30-28(34)36-18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3,(H,29,32)(H,30,34)/t20-,24-/m0/s1.
What are the key properties of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate?
[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate has a molecular weight of 488.54 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] benzoate is sourced from PubChem (CID 15017769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).