(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide

C23H32ClF3N4O2 — CID 10117191

IUPAC(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C23H32ClF3N4O2/c24-17-9-8-15(12-19(28)23(25,26)27)16(11-17)13-30-21(32)18-7-4-10-31(18)22(33)20(29)14-5-2-1-3-6-14/h8-9,11,14,18-20H,1-7,10,12-13,28-29H2,(H,30,32)/t18-,19?,20-/m0/s1
InChIKeySUUYIPMURMBVAI-WMEOFMBSSA-N
MW488.98 g/mol
LogP3.29
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 10117191) has the molecular formula C23H32ClF3N4O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID10117191
Molecular FormulaC23H32ClF3N4O2
Molecular Weight488.98 g/mol
Exact Mass488.22
IUPAC Name(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C23H32ClF3N4O2/c24-17-9-8-15(12-19(28)23(25,26)27)16(11-17)13-30-21(32)18-7-4-10-31(18)22(33)20(29)14-5-2-1-3-6-14/h8-9,11,14,18-20H,1-7,10,12-13,28-29H2,(H,30,32)/t18-,19?,20-/m0/s1
InChIKeySUUYIPMURMBVAI-WMEOFMBSSA-N
XLogP3.29
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide (CID 10117191) is (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide is NC(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SUUYIPMURMBVAI-WMEOFMBSSA-N. The full InChI is InChI=1S/C23H32ClF3N4O2/c24-17-9-8-15(12-19(28)23(25,26)27)16(11-17)13-30-21(32)18-7-4-10-31(18)22(33)20(29)14-5-2-1-3-6-14/h8-9,11,14,18-20H,1-7,10,12-13,28-29H2,(H,30,32)/t18-,19?,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 488.98 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10117191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).