(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide

C32H39N5O3S — CID 159159531

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2cccnc2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C32H39N5O3S/c1-3-21(2)28(38)34-27(23-14-8-5-9-15-23)32(40)37-19-11-17-25(37)29(39)36-31-26(22-12-6-4-7-13-22)35-30(41-31)24-16-10-18-33-20-24/h4,6-7,10,12-13,16,18,20-21,23,25,27H,3,5,8-9,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39)/t21-,25+,27+/m1/s1
InChIKeyQEHAICVARJHJNI-UDZXTKBFSA-N
MW573.76 g/mol
LogP5.91
Rot. Bonds9

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 159159531) has the molecular formula C32H39N5O3S and a molecular weight of 573.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID159159531
Molecular FormulaC32H39N5O3S
Molecular Weight573.76 g/mol
Exact Mass573.28
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2cccnc2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C32H39N5O3S/c1-3-21(2)28(38)34-27(23-14-8-5-9-15-23)32(40)37-19-11-17-25(37)29(39)36-31-26(22-12-6-4-7-13-22)35-30(41-31)24-16-10-18-33-20-24/h4,6-7,10,12-13,16,18,20-21,23,25,27H,3,5,8-9,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39)/t21-,25+,27+/m1/s1
InChIKeyQEHAICVARJHJNI-UDZXTKBFSA-N
XLogP5.91
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (CID 159159531) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2cccnc2)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is QEHAICVARJHJNI-UDZXTKBFSA-N. The full InChI is InChI=1S/C32H39N5O3S/c1-3-21(2)28(38)34-27(23-14-8-5-9-15-23)32(40)37-19-11-17-25(37)29(39)36-31-26(22-12-6-4-7-13-22)35-30(41-31)24-16-10-18-33-20-24/h4,6-7,10,12-13,16,18,20-21,23,25,27H,3,5,8-9,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39)/t21-,25+,27+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 573.76 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 159159531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).