(2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

C34H37N5O6 — CID 10438728

IUPAC(2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](Nc2nc(N(C)C3CCCCC3)ncc2-c2cccc([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C34H37N5O6/c1-38(25-10-5-4-6-11-25)34-35-21-27(24-9-7-12-26(20-24)39(42)43)32(37-34)36-28(33(40)41)19-22-15-17-23(18-16-22)31-29(44-2)13-8-14-30(31)45-3/h7-9,12-18,20-21,25,28H,4-6,10-11,19H2,1-3H3,(H,40,41)(H,35,36,37)/t28-/m0/s1
InChIKeyWNKKOFBWJKRWSO-NDEPHWFRSA-N
MW611.70 g/mol
LogP6.61
Rot. Bonds12

About (2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

(2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 10438728) has the molecular formula C34H37N5O6 and a molecular weight of 611.70 g/mol. Its IUPAC name is (2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
PubChem CID10438728
Molecular FormulaC34H37N5O6
Molecular Weight611.70 g/mol
Exact Mass611.27
IUPAC Name(2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](Nc2nc(N(C)C3CCCCC3)ncc2-c2cccc([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C34H37N5O6/c1-38(25-10-5-4-6-11-25)34-35-21-27(24-9-7-12-26(20-24)39(42)43)32(37-34)36-28(33(40)41)19-22-15-17-23(18-16-22)31-29(44-2)13-8-14-30(31)45-3/h7-9,12-18,20-21,25,28H,4-6,10-11,19H2,1-3H3,(H,40,41)(H,35,36,37)/t28-/m0/s1
InChIKeyWNKKOFBWJKRWSO-NDEPHWFRSA-N
XLogP6.61
TPSA139.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 10225908
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid
CID 22898628
(2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 10050109
3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
CID 10300931
(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
CID 22093352
(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70074021
(2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid
CID 58718090
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
CID 23908964
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 102246435
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid
CID 142344091
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (CID 10438728) is (2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](Nc2nc(N(C)C3CCCCC3)ncc2-c2cccc([N+](=O)[O-])c2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The InChIKey is WNKKOFBWJKRWSO-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H37N5O6/c1-38(25-10-5-4-6-11-25)34-35-21-27(24-9-7-12-26(20-24)39(42)43)32(37-34)36-28(33(40)41)19-22-15-17-23(18-16-22)31-29(44-2)13-8-14-30(31)45-3/h7-9,12-18,20-21,25,28H,4-6,10-11,19H2,1-3H3,(H,40,41)(H,35,36,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 611.70 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 10438728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).