4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid

C29H27ClN8O3S — CID 53262593

IUPAC4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid
SMILESCCCc1sc(C(=O)NC(CC(=O)O)Cc2ccccc2Cl)nc1Cc1cnc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C29H27ClN8O3S/c1-2-7-24-23(12-17-15-31-26(32-16-17)20-9-4-5-10-21(20)27-35-37-38-36-27)34-29(42-24)28(41)33-19(14-25(39)40)13-18-8-3-6-11-22(18)30/h3-6,8-11,15-16,19H,2,7,12-14H2,1H3,(H,33,41)(H,39,40)(H,35,36,37,38)
InChIKeyLJYQYNFVNYGDND-UHFFFAOYSA-N
MW603.11 g/mol
LogP4.79
Rot. Bonds12

About 4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid

4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid (PubChem CID 53262593) has the molecular formula C29H27ClN8O3S and a molecular weight of 603.11 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid
PubChem CID53262593
Molecular FormulaC29H27ClN8O3S
Molecular Weight603.11 g/mol
Exact Mass602.16
IUPAC Name4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid
SMILESCCCc1sc(C(=O)NC(CC(=O)O)Cc2ccccc2Cl)nc1Cc1cnc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C29H27ClN8O3S/c1-2-7-24-23(12-17-15-31-26(32-16-17)20-9-4-5-10-21(20)27-35-37-38-36-27)34-29(42-24)28(41)33-19(14-25(39)40)13-18-8-3-6-11-22(18)30/h3-6,8-11,15-16,19H,2,7,12-14H2,1H3,(H,33,41)(H,39,40)(H,35,36,37,38)
InChIKeyLJYQYNFVNYGDND-UHFFFAOYSA-N
XLogP4.79
TPSA159.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.11
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 53312037
propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate
CID 66757492
4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid
CID 67390859
4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid
CID 66870435
4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid
CID 71075026
3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 50903129
(3R)-3-[[2-butyl-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 67390180
4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 71074694
2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
CID 87219071
butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate
CID 66757972
5-butyl-N-methyl-2-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
CID 20604709
2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 54529707

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid (CID 53262593) is 4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid is CCCc1sc(C(=O)NC(CC(=O)O)Cc2ccccc2Cl)nc1Cc1cnc(-c2ccccc2-c2nn[nH]n2)nc1.
What is the InChIKey of 4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid?
The InChIKey is LJYQYNFVNYGDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN8O3S/c1-2-7-24-23(12-17-15-31-26(32-16-17)20-9-4-5-10-21(20)27-35-37-38-36-27)34-29(42-24)28(41)33-19(14-25(39)40)13-18-8-3-6-11-22(18)30/h3-6,8-11,15-16,19H,2,7,12-14H2,1H3,(H,33,41)(H,39,40)(H,35,36,37,38).
What are the key properties of 4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid?
4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid has a molecular weight of 603.11 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 53262593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).