2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C24H31N3O4S3 — CID 147174816

IUPAC2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)CCC(C2CCCCC2)[C@H]2CCN(C(=O)c3cccs3)C2)s1
InChIInChI=1S/C24H31N3O4S3/c28-20(26-24-25-13-22(34-24)33-15-21(29)30)9-8-18(16-5-2-1-3-6-16)17-10-11-27(14-17)23(31)19-7-4-12-32-19/h4,7,12-13,16-18H,1-3,5-6,8-11,14-15H2,(H,29,30)(H,25,26,28)/t17-,18?/m0/s1
InChIKeyBYKUQPWAKJIDLT-ZENAZSQFSA-N
MW521.73 g/mol
LogP5.46
Rot. Bonds10

About 2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 147174816) has the molecular formula C24H31N3O4S3 and a molecular weight of 521.73 g/mol. Its IUPAC name is 2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID147174816
Molecular FormulaC24H31N3O4S3
Molecular Weight521.73 g/mol
Exact Mass521.15
IUPAC Name2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)CCC(C2CCCCC2)[C@H]2CCN(C(=O)c3cccs3)C2)s1
InChIInChI=1S/C24H31N3O4S3/c28-20(26-24-25-13-22(34-24)33-15-21(29)30)9-8-18(16-5-2-1-3-6-16)17-10-11-27(14-17)23(31)19-7-4-12-32-19/h4,7,12-13,16-18H,1-3,5-6,8-11,14-15H2,(H,29,30)(H,25,26,28)/t17-,18?/m0/s1
InChIKeyBYKUQPWAKJIDLT-ZENAZSQFSA-N
XLogP5.46
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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methyl 2-[[2-(4,5-dicyclohexylpentanoylamino)-1,3-thiazol-5-yl]sulfanyl]acetate
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N-(5-chloro-1,3-thiazol-2-yl)-4-cyclopentyl-4-(1-propylsulfonylpiperidin-4-yl)butanamide
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4-(cyclopentylamino)-5-oxo-5-thiophen-2-ylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 147174816) is 2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1cnc(NC(=O)CCC(C2CCCCC2)[C@H]2CCN(C(=O)c3cccs3)C2)s1.
What is the InChIKey of 2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is BYKUQPWAKJIDLT-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H31N3O4S3/c28-20(26-24-25-13-22(34-24)33-15-21(29)30)9-8-18(16-5-2-1-3-6-16)17-10-11-27(14-17)23(31)19-7-4-12-32-19/h4,7,12-13,16-18H,1-3,5-6,8-11,14-15H2,(H,29,30)(H,25,26,28)/t17-,18?/m0/s1.
What are the key properties of 2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 521.73 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-cyclohexyl-4-[(3R)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]butanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 147174816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).