3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid

C29H46N2O5S — CID 71251538

IUPAC3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)OC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C29H46N2O5S/c1-7-18(3)24(30)28(35)36-21-14-12-20(13-15-21)31(26(32)19-10-8-17(2)9-11-19)22-16-23(29(4,5)6)37-25(22)27(33)34/h16-21,24H,7-15,30H2,1-6H3,(H,33,34)/t17?,18-,19?,20?,21?,24-/m0/s1
InChIKeyOQVGSBGTFZVEMF-CYOYDFHZSA-N
MW534.76 g/mol
LogP6.13
Rot. Bonds8

About 3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid

3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid (PubChem CID 71251538) has the molecular formula C29H46N2O5S and a molecular weight of 534.76 g/mol. Its IUPAC name is 3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid
PubChem CID71251538
Molecular FormulaC29H46N2O5S
Molecular Weight534.76 g/mol
Exact Mass534.31
IUPAC Name3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)OC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C29H46N2O5S/c1-7-18(3)24(30)28(35)36-21-14-12-20(13-15-21)31(26(32)19-10-8-17(2)9-11-19)22-16-23(29(4,5)6)37-25(22)27(33)34/h16-21,24H,7-15,30H2,1-6H3,(H,33,34)/t17?,18-,19?,20?,21?,24-/m0/s1
InChIKeyOQVGSBGTFZVEMF-CYOYDFHZSA-N
XLogP6.13
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.76
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
CID 71251528
3-[[4-[(2R)-2-aminopropanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56602643
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
CID 70803293
5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 70803296
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
CID 70803308
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 66613194
5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 88928550
methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 70803322
(4-methylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate
CID 61278231
(4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate
CID 61278644
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 70803298
5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 67987293

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid (CID 71251538) is 3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid is CC[C@H](C)[C@H](N)C(=O)OC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C(C)(C)C)sc2C(=O)O)CC1.
What is the InChIKey of 3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid?
The InChIKey is OQVGSBGTFZVEMF-CYOYDFHZSA-N. The full InChI is InChI=1S/C29H46N2O5S/c1-7-18(3)24(30)28(35)36-21-14-12-20(13-15-21)31(26(32)19-10-8-17(2)9-11-19)22-16-23(29(4,5)6)37-25(22)27(33)34/h16-21,24H,7-15,30H2,1-6H3,(H,33,34)/t17?,18-,19?,20?,21?,24-/m0/s1.
What are the key properties of 3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid?
3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid has a molecular weight of 534.76 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid is sourced from PubChem (CID 71251538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).