2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

C38H42N4O7 — CID 123761343

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc5c(c4)OCCO5)C(=O)NC(C)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C38H42N4O7/c1-3-4-5-6-7-18-47-31-15-12-27(13-16-31)30-23-39-35(40-24-30)28-10-8-26(9-11-28)21-32(37(44)41-25(2)38(45)46)42-36(43)29-14-17-33-34(22-29)49-20-19-48-33/h8-17,22-25,32H,3-7,18-21H2,1-2H3,(H,41,44)(H,42,43)(H,45,46)
InChIKeyXBNDSVLNJMQDJZ-UHFFFAOYSA-N
MW666.78 g/mol
LogP5.86
Rot. Bonds16

About 2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123761343) has the molecular formula C38H42N4O7 and a molecular weight of 666.78 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
PubChem CID123761343
Molecular FormulaC38H42N4O7
Molecular Weight666.78 g/mol
Exact Mass666.31
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc5c(c4)OCCO5)C(=O)NC(C)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C38H42N4O7/c1-3-4-5-6-7-18-47-31-15-12-27(13-16-31)30-23-39-35(40-24-30)28-10-8-26(9-11-28)21-32(37(44)41-25(2)38(45)46)42-36(43)29-14-17-33-34(22-29)49-20-19-48-33/h8-17,22-25,32H,3-7,18-21H2,1-2H3,(H,41,44)(H,42,43)(H,45,46)
InChIKeyXBNDSVLNJMQDJZ-UHFFFAOYSA-N
XLogP5.86
TPSA148.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218726
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 137652396
2-[[4-[2-[4-[(2,4-Diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid
CID 162666312
3-[[4-[1-[5-(4-Phenoxyphenyl)pyrimidin-2-yl]oxypentyl]benzoyl]amino]propanoic acid
CID 145982299
US10188653, Example 15
CID 118366228
US20240368104, Example 39
CID 171059305
N-[(3,4-Diethoxyphenyl)methyl]-4-{[5-(4-methylphenyl)pyrimidin-2-YL]oxy}benzamide
CID 46388982
(10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131928524
N-[cis-4-(2-dimethylamino-5-methyl-pyrimidin-4-ylamino)-cyclohexyl]-3,4-diethoxy-benzamide trifluoroacetate
CID 68979537
Methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid
CID 87417702
(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 89633668
(2S)-2-[(2-fluoro-4-methoxybenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 89633808

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123761343) is 2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc5c(c4)OCCO5)C(=O)NC(C)C(=O)O)cc3)nc2)cc1.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The InChIKey is XBNDSVLNJMQDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O7/c1-3-4-5-6-7-18-47-31-15-12-27(13-16-31)30-23-39-35(40-24-30)28-10-8-26(9-11-28)21-32(37(44)41-25(2)38(45)46)42-36(43)29-14-17-33-34(22-29)49-20-19-48-33/h8-17,22-25,32H,3-7,18-21H2,1-2H3,(H,41,44)(H,42,43)(H,45,46).
What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 666.78 g/mol, XLogP of 5.86, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123761343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).