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

C32H39N5O3S — CID 58911891

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)sc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C32H39N5O3S/c1-21(33-2)29(38)34-26(22-13-6-3-7-14-22)32(40)37-20-12-19-25(37)30(39)35-28-27(23-15-8-4-9-16-23)41-31(36-28)24-17-10-5-11-18-24/h4-5,8-11,15-18,21-22,25-26,33H,3,6-7,12-14,19-20H2,1-2H3,(H,34,38)(H,35,39)/t21-,25-,26-/m0/s1
InChIKeyFFMGELOOMZJMFA-MZBJOSPHSA-N
MW573.76 g/mol
LogP5.08
Rot. Bonds9

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

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 58911891) has the molecular formula C32H39N5O3S and a molecular weight of 573.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide
PubChem CID58911891
Molecular FormulaC32H39N5O3S
Molecular Weight573.76 g/mol
Exact Mass573.28
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)sc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C32H39N5O3S/c1-21(33-2)29(38)34-26(22-13-6-3-7-14-22)32(40)37-20-12-19-25(37)30(39)35-28-27(23-15-8-4-9-16-23)41-31(36-28)24-17-10-5-11-18-24/h4-5,8-11,15-18,21-22,25-26,33H,3,6-7,12-14,19-20H2,1-2H3,(H,34,38)(H,35,39)/t21-,25-,26-/m0/s1
InChIKeyFFMGELOOMZJMFA-MZBJOSPHSA-N
XLogP5.08
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide (CID 58911891) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide is CN[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-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is FFMGELOOMZJMFA-MZBJOSPHSA-N. The full InChI is InChI=1S/C32H39N5O3S/c1-21(33-2)29(38)34-26(22-13-6-3-7-14-22)32(40)37-20-12-19-25(37)30(39)35-28-27(23-15-8-4-9-16-23)41-31(36-28)24-17-10-5-11-18-24/h4-5,8-11,15-18,21-22,25-26,33H,3,6-7,12-14,19-20H2,1-2H3,(H,34,38)(H,35,39)/t21-,25-,26-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 573.76 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,5-diphenyl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).