3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid

C28H35N3O4S — CID 67150315

IUPAC3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid
SMILESCCCCCc1ccc(C(=O)Nc2ccc(C3=CN(C)C(C(=O)NC(C(=O)O)C(C)C)S3)cc2)cc1
InChIInChI=1S/C28H35N3O4S/c1-5-6-7-8-19-9-11-21(12-10-19)25(32)29-22-15-13-20(14-16-22)23-17-31(4)27(36-23)26(33)30-24(18(2)3)28(34)35/h9-18,24,27H,5-8H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)
InChIKeyRHYHKFPIZKHVPK-UHFFFAOYSA-N
MW509.67 g/mol
LogP5.20
Rot. Bonds11

About 3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid

3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid (PubChem CID 67150315) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is 3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid
PubChem CID67150315
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid
SMILESCCCCCc1ccc(C(=O)Nc2ccc(C3=CN(C)C(C(=O)NC(C(=O)O)C(C)C)S3)cc2)cc1
InChIInChI=1S/C28H35N3O4S/c1-5-6-7-8-19-9-11-21(12-10-19)25(32)29-22-15-13-20(14-16-22)23-17-31(4)27(36-23)26(33)30-24(18(2)3)28(34)35/h9-18,24,27H,5-8H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)
InChIKeyRHYHKFPIZKHVPK-UHFFFAOYSA-N
XLogP5.20
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
3-[5-[4-[(4-pentylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]propanoic acid
CID 56928327
(2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid
CID 142039488
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-pentylbenzamide
CID 46890697
2-[4-[4-[(4-butylbenzoyl)amino]phenyl]benzoyl]cyclopropane-1-carboxylic acid
CID 68964971
(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
CID 61197691
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26268853
N-[3,5-bis[[6-(4-pentylphenyl)pyridine-3-carbonyl]amino]phenyl]-6-(4-pentylphenyl)pyridine-3-carboxamide
CID 140904471
N-(4-pentoxyphenyl)-4-(5-pentyl-2-pyridinyl)benzamide
CID 3324314
5-bromo-N-(4-pentylphenyl)thiophene-3-carboxamide
CID 63524950

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid (CID 67150315) is 3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid is CCCCCc1ccc(C(=O)Nc2ccc(C3=CN(C)C(C(=O)NC(C(=O)O)C(C)C)S3)cc2)cc1.
What is the InChIKey of 3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid?
The InChIKey is RHYHKFPIZKHVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-5-6-7-8-19-9-11-21(12-10-19)25(32)29-22-15-13-20(14-16-22)23-17-31(4)27(36-23)26(33)30-24(18(2)3)28(34)35/h9-18,24,27H,5-8H2,1-4H3,(H,29,32)(H,30,33)(H,34,35).
What are the key properties of 3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid?
3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid has a molecular weight of 509.67 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 67150315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).