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

C33H40N4O3S — CID 160665998

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)sc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C33H40N4O3S/c1-3-22(2)30(38)34-27(23-14-7-4-8-15-23)33(40)37-21-13-20-26(37)31(39)35-29-28(24-16-9-5-10-17-24)41-32(36-29)25-18-11-6-12-19-25/h5-6,9-12,16-19,22-23,26-27H,3-4,7-8,13-15,20-21H2,1-2H3,(H,34,38)(H,35,39)/t22-,26+,27+/m1/s1
InChIKeyDNDBZTSUHXNJJZ-ICTDUYRTSA-N
MW572.78 g/mol
LogP6.52
Rot. Bonds9

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

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 160665998) has the molecular formula C33H40N4O3S and a molecular weight of 572.78 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide
PubChem CID160665998
Molecular FormulaC33H40N4O3S
Molecular Weight572.78 g/mol
Exact Mass572.28
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)sc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C33H40N4O3S/c1-3-22(2)30(38)34-27(23-14-7-4-8-15-23)33(40)37-21-13-20-26(37)31(39)35-29-28(24-16-9-5-10-17-24)41-32(36-29)25-18-11-6-12-19-25/h5-6,9-12,16-19,22-23,26-27H,3-4,7-8,13-15,20-21H2,1-2H3,(H,34,38)(H,35,39)/t22-,26+,27+/m1/s1
InChIKeyDNDBZTSUHXNJJZ-ICTDUYRTSA-N
XLogP6.52
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide (CID 160665998) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)sc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is DNDBZTSUHXNJJZ-ICTDUYRTSA-N. The full InChI is InChI=1S/C33H40N4O3S/c1-3-22(2)30(38)34-27(23-14-7-4-8-15-23)33(40)37-21-13-20-26(37)31(39)35-29-28(24-16-9-5-10-17-24)41-32(36-29)25-18-11-6-12-19-25/h5-6,9-12,16-19,22-23,26-27H,3-4,7-8,13-15,20-21H2,1-2H3,(H,34,38)(H,35,39)/t22-,26+,27+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 572.78 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 160665998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).