3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid

C28H41N3O7S — CID 118031174

IUPAC3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2ccsc2C(=O)O)[C@H]2CCN(C(=O)O[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)CC1
InChIInChI=1S/C28H41N3O7S/c1-18-7-9-19(10-8-18)24(32)31(22-12-15-39-23(22)25(33)34)20-11-14-30(16-20)26(35)37-21-6-5-13-29(17-21)27(36)38-28(2,3)4/h12,15,18-21H,5-11,13-14,16-17H2,1-4H3,(H,33,34)/t18?,19?,20-,21+/m0/s1
InChIKeyMQQQXSCQONSEFN-NSKBAKJYSA-N
MW563.72 g/mol
LogP5.22
Rot. Bonds5

About 3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid (PubChem CID 118031174) has the molecular formula C28H41N3O7S and a molecular weight of 563.72 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid
PubChem CID118031174
Molecular FormulaC28H41N3O7S
Molecular Weight563.72 g/mol
Exact Mass563.27
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2ccsc2C(=O)O)[C@H]2CCN(C(=O)O[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)CC1
InChIInChI=1S/C28H41N3O7S/c1-18-7-9-19(10-8-18)24(32)31(22-12-15-39-23(22)25(33)34)20-11-14-30(16-20)26(35)37-21-6-5-13-29(17-21)27(36)38-28(2,3)4/h12,15,18-21H,5-11,13-14,16-17H2,1-4H3,(H,33,34)/t18?,19?,20-,21+/m0/s1
InChIKeyMQQQXSCQONSEFN-NSKBAKJYSA-N
XLogP5.22
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
CID 69370848
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 53329989
tert-butyl 3-acetyloxyazepane-1-carboxylate
CID 162415739
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 58355866
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
CID 68880080
2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid
CID 123717828
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl 4-[cyclopropanecarbonyl(methyl)amino]piperidine-1-carboxylate
CID 154576447
3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-methylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;bis(5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid)
CID 158815094
tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate
CID 163505560
tert-butyl 4-[methyl(1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 67032405
tert-butyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554291

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid (CID 118031174) is 3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2ccsc2C(=O)O)[C@H]2CCN(C(=O)O[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is MQQQXSCQONSEFN-NSKBAKJYSA-N. The full InChI is InChI=1S/C28H41N3O7S/c1-18-7-9-19(10-8-18)24(32)31(22-12-15-39-23(22)25(33)34)20-11-14-30(16-20)26(35)37-21-6-5-13-29(17-21)27(36)38-28(2,3)4/h12,15,18-21H,5-11,13-14,16-17H2,1-4H3,(H,33,34)/t18?,19?,20-,21+/m0/s1.
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 563.72 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 118031174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).