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

C23H33ClF2N4O2 — CID 10227132

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1)C(F)F
InChIInChI=1S/C23H33ClF2N4O2/c24-17-9-8-15(12-18(27)21(25)26)16(11-17)13-29-22(31)19-7-4-10-30(19)23(32)20(28)14-5-2-1-3-6-14/h8-9,11,14,18-21H,1-7,10,12-13,27-28H2,(H,29,31)/t18?,19-,20+/m0/s1
InChIKeyXBYUJZVBBBTHRV-NRRUETGQSA-N
MW470.99 g/mol
LogP2.99
Rot. Bonds8

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

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 10227132) has the molecular formula C23H33ClF2N4O2 and a molecular weight of 470.99 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID10227132
Molecular FormulaC23H33ClF2N4O2
Molecular Weight470.99 g/mol
Exact Mass470.23
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1)C(F)F
InChIInChI=1S/C23H33ClF2N4O2/c24-17-9-8-15(12-18(27)21(25)26)16(11-17)13-29-22(31)19-7-4-10-30(19)23(32)20(28)14-5-2-1-3-6-14/h8-9,11,14,18-21H,1-7,10,12-13,27-28H2,(H,29,31)/t18?,19-,20+/m0/s1
InChIKeyXBYUJZVBBBTHRV-NRRUETGQSA-N
XLogP2.99
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10139278
(2S)-N-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
CID 70071835
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10137890
N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide
CID 142148870
1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine
CID 142148892
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
1-acetyl-N-[(5-chloro-2-methylphenyl)methyl]piperidine-2-carboxamide
CID 119044208
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide (CID 10227132) is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide is NC(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1)C(F)F.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is XBYUJZVBBBTHRV-NRRUETGQSA-N. The full InChI is InChI=1S/C23H33ClF2N4O2/c24-17-9-8-15(12-18(27)21(25)26)16(11-17)13-29-22(31)19-7-4-10-30(19)23(32)20(28)14-5-2-1-3-6-14/h8-9,11,14,18-21H,1-7,10,12-13,27-28H2,(H,29,31)/t18?,19-,20+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 470.99 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10227132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).