2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid

C26H28N4O4S — CID 68574827

IUPAC2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc4c(c3)CCC4)cc2)n1)C(=O)O
InChIInChI=1S/C26H28N4O4S/c1-3-15(2)22(25(32)33)30-23(31)21-14-35-24(29-21)17-8-10-19(11-9-17)27-26(34)28-20-12-7-16-5-4-6-18(16)13-20/h7-15,22H,3-6H2,1-2H3,(H,30,31)(H,32,33)(H2,27,28,34)
InChIKeyFDXLXCCFEYDUMD-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.17
Rot. Bonds8

About 2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid

2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 68574827) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid
PubChem CID68574827
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc4c(c3)CCC4)cc2)n1)C(=O)O
InChIInChI=1S/C26H28N4O4S/c1-3-15(2)22(25(32)33)30-23(31)21-14-35-24(29-21)17-8-10-19(11-9-17)27-26(34)28-20-12-7-16-5-4-6-18(16)13-20/h7-15,22H,3-6H2,1-2H3,(H,30,31)(H,32,33)(H2,27,28,34)
InChIKeyFDXLXCCFEYDUMD-UHFFFAOYSA-N
XLogP5.17
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67353681
(2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 67354364
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189
N-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-4-methylbenzamide
CID 42704155
(2S)-2-[[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-oxazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52932713
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 61183883
2-(4-methylphenyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 55865804
3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 84555879
methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
CID 67352415
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
2-(4-methoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 17392431
N-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-3,5-dimethoxybenzamide
CID 45076841

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid (CID 68574827) is 2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc4c(c3)CCC4)cc2)n1)C(=O)O.
What is the InChIKey of 2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is FDXLXCCFEYDUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-3-15(2)22(25(32)33)30-23(31)21-14-35-24(29-21)17-8-10-19(11-9-17)27-26(34)28-20-12-7-16-5-4-6-18(16)13-20/h7-15,22H,3-6H2,1-2H3,(H,30,31)(H,32,33)(H2,27,28,34).
What are the key properties of 2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid?
2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 492.60 g/mol, XLogP of 5.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 68574827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).