(2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide

C16H23N7O2S — CID 72935786

IUPAC(2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)Cn2cncn2)CN1Cc1nccs1
InChIInChI=1S/C16H23N7O2S/c1-11(2)20-16(25)13-5-12(6-22(13)8-15-18-3-4-26-15)21-14(24)7-23-10-17-9-19-23/h3-4,9-13H,5-8H2,1-2H3,(H,20,25)(H,21,24)/t12-,13+/m1/s1
InChIKeyIIHJJFXXMADGFD-OLZOCXBDSA-N
MW377.47 g/mol
LogP0.02
Rot. Bonds7

About (2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide

(2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide (PubChem CID 72935786) has the molecular formula C16H23N7O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide
PubChem CID72935786
Molecular FormulaC16H23N7O2S
Molecular Weight377.47 g/mol
Exact Mass377.16
IUPAC Name(2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)Cn2cncn2)CN1Cc1nccs1
InChIInChI=1S/C16H23N7O2S/c1-11(2)20-16(25)13-5-12(6-22(13)8-15-18-3-4-26-15)21-14(24)7-23-10-17-9-19-23/h3-4,9-13H,5-8H2,1-2H3,(H,20,25)(H,21,24)/t12-,13+/m1/s1
InChIKeyIIHJJFXXMADGFD-OLZOCXBDSA-N
XLogP0.02
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide (CID 72935786) is (2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)Cn2cncn2)CN1Cc1nccs1.
What is the InChIKey of (2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide?
The InChIKey is IIHJJFXXMADGFD-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23N7O2S/c1-11(2)20-16(25)13-5-12(6-22(13)8-15-18-3-4-26-15)21-14(24)7-23-10-17-9-19-23/h3-4,9-13H,5-8H2,1-2H3,(H,20,25)(H,21,24)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide?
(2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72935786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).