cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

C38H39F2N3O6 — CID 67445477

IUPACcyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)cc1)[C@@H](Cc1ccccc1)C(=O)OC1CCCC1
InChIInChI=1S/C38H39F2N3O6/c1-38(2,3)49-37(47)42(32(21-24-9-5-4-6-10-24)36(46)48-28-11-7-8-12-28)23-25-13-16-27(17-14-25)43-33(44)20-19-30(35(43)41)34(45)29-18-15-26(39)22-31(29)40/h4-6,9-10,13-20,22,28,32H,7-8,11-12,21,23,41H2,1-3H3/t32-/m0/s1
InChIKeyCUVMXZPYEAGHIA-YTTGMZPUSA-N
MW671.74 g/mol
LogP6.76
Rot. Bonds10

About cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (PubChem CID 67445477) has the molecular formula C38H39F2N3O6 and a molecular weight of 671.74 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
PubChem CID67445477
Molecular FormulaC38H39F2N3O6
Molecular Weight671.74 g/mol
Exact Mass671.28
IUPAC Namecyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)cc1)[C@@H](Cc1ccccc1)C(=O)OC1CCCC1
InChIInChI=1S/C38H39F2N3O6/c1-38(2,3)49-37(47)42(32(21-24-9-5-4-6-10-24)36(46)48-28-11-7-8-12-28)23-25-13-16-27(17-14-25)43-33(44)20-19-30(35(43)41)34(45)29-18-15-26(39)22-31(29)40/h4-6,9-10,13-20,22,28,32H,7-8,11-12,21,23,41H2,1-3H3/t32-/m0/s1
InChIKeyCUVMXZPYEAGHIA-YTTGMZPUSA-N
XLogP6.76
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.74
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate
CID 24798168
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317
tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916700
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
(2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 122668585
(2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid
CID 24797749
N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide
CID 133215130
[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate
CID 122603410
tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate
CID 20779311
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100622413
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (CID 67445477) is cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)N(Cc1ccc(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)cc1)[C@@H](Cc1ccccc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The InChIKey is CUVMXZPYEAGHIA-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H39F2N3O6/c1-38(2,3)49-37(47)42(32(21-24-9-5-4-6-10-24)36(46)48-28-11-7-8-12-28)23-25-13-16-27(17-14-25)43-33(44)20-19-30(35(43)41)34(45)29-18-15-26(39)22-31(29)40/h4-6,9-10,13-20,22,28,32H,7-8,11-12,21,23,41H2,1-3H3/t32-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate has a molecular weight of 671.74 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67445477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).