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

C31H38N6O3S — CID 46940663

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H38N6O3S/c1-20(32-2)27(38)34-26(22-14-7-4-8-15-22)31(40)37-19-11-17-24(37)28(39)36-30-25(21-12-5-3-6-13-21)35-29(41-30)23-16-9-10-18-33-23/h3,5-6,9-10,12-13,16,18,20,22,24,26,32H,4,7-8,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39)/t20-,24-,26-/m0/s1
InChIKeyICSCRLXVKWKBJI-RJWMVNQGSA-N
MW574.75 g/mol
LogP4.47
Rot. Bonds9

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

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 46940663) has the molecular formula C31H38N6O3S and a molecular weight of 574.75 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID46940663
Molecular FormulaC31H38N6O3S
Molecular Weight574.75 g/mol
Exact Mass574.27
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H38N6O3S/c1-20(32-2)27(38)34-26(22-14-7-4-8-15-22)31(40)37-19-11-17-24(37)28(39)36-30-25(21-12-5-3-6-13-21)35-29(41-30)23-16-9-10-18-33-23/h3,5-6,9-10,12-13,16,18,20,22,24,26,32H,4,7-8,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39)/t20-,24-,26-/m0/s1
InChIKeyICSCRLXVKWKBJI-RJWMVNQGSA-N
XLogP4.47
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (CID 46940663) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is ICSCRLXVKWKBJI-RJWMVNQGSA-N. The full InChI is InChI=1S/C31H38N6O3S/c1-20(32-2)27(38)34-26(22-14-7-4-8-15-22)31(40)37-19-11-17-24(37)28(39)36-30-25(21-12-5-3-6-13-21)35-29(41-30)23-16-9-10-18-33-23/h3,5-6,9-10,12-13,16,18,20,22,24,26,32H,4,7-8,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39)/t20-,24-,26-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 574.75 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46940663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).