tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate

C37H43ClN5O8P — CID 126525763

IUPACtert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate
SMILESCCOP(=O)(CC(=O)N(CCC(=O)c1cc(Cl)ccc1-n1ccnn1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)OCC
InChIInChI=1S/C37H43ClN5O8P/c1-6-49-52(48,50-7-2)25-34(45)42(21-19-33(44)30-24-28(38)15-18-31(30)43-22-20-39-41-43)32(23-26-11-9-8-10-12-26)35(46)40-29-16-13-27(14-17-29)36(47)51-37(3,4)5/h8-18,20,22,24,32H,6-7,19,21,23,25H2,1-5H3,(H,40,46)/t32-/m0/s1
InChIKeyHTTQPNGZKUWQRJ-YTTGMZPUSA-N
MW752.21 g/mol
LogP6.79
Rot. Bonds17

About tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate

tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate (PubChem CID 126525763) has the molecular formula C37H43ClN5O8P and a molecular weight of 752.21 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate
PubChem CID126525763
Molecular FormulaC37H43ClN5O8P
Molecular Weight752.21 g/mol
Exact Mass751.25
IUPAC Nametert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate
SMILESCCOP(=O)(CC(=O)N(CCC(=O)c1cc(Cl)ccc1-n1ccnn1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)OCC
InChIInChI=1S/C37H43ClN5O8P/c1-6-49-52(48,50-7-2)25-34(45)42(21-19-33(44)30-24-28(38)15-18-31(30)43-22-20-39-41-43)32(23-26-11-9-8-10-12-26)35(46)40-29-16-13-27(14-17-29)36(47)51-37(3,4)5/h8-18,20,22,24,32H,6-7,19,21,23,25H2,1-5H3,(H,40,46)/t32-/m0/s1
InChIKeyHTTQPNGZKUWQRJ-YTTGMZPUSA-N
XLogP6.79
TPSA159.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.21
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate
CID 130202675
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CID 162758213
tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate
CID 135296832
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CID 170061234
tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate
CID 175509822
diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate
CID 25167020
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CID 135300144
2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate
CID 90738580
4-[[2-[4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate (CID 126525763) is tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate is CCOP(=O)(CC(=O)N(CCC(=O)c1cc(Cl)ccc1-n1ccnn1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)OCC.
What is the InChIKey of tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate?
The InChIKey is HTTQPNGZKUWQRJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H43ClN5O8P/c1-6-49-52(48,50-7-2)25-34(45)42(21-19-33(44)30-24-28(38)15-18-31(30)43-22-20-39-41-43)32(23-26-11-9-8-10-12-26)35(46)40-29-16-13-27(14-17-29)36(47)51-37(3,4)5/h8-18,20,22,24,32H,6-7,19,21,23,25H2,1-5H3,(H,40,46)/t32-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate?
tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 752.21 g/mol, XLogP of 6.79, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 126525763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).