(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide

C20H35N3O2 — CID 42618131

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H35N3O2/c21-18(16-10-5-2-6-11-16)20(25)23-13-7-12-17(23)19(24)22-14-15-8-3-1-4-9-15/h15-18H,1-14,21H2,(H,22,24)/t17-,18+/m0/s1
InChIKeyWDGNJJXTBINLSY-ZWKOTPCHSA-N
MW349.52 g/mol
LogP2.58
Rot. Bonds5

About (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide (PubChem CID 42618131) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
PubChem CID42618131
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H35N3O2/c21-18(16-10-5-2-6-11-16)20(25)23-13-7-12-17(23)19(24)22-14-15-8-3-1-4-9-15/h15-18H,1-14,21H2,(H,22,24)/t17-,18+/m0/s1
InChIKeyWDGNJJXTBINLSY-ZWKOTPCHSA-N
XLogP2.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-2-cyclohexyl-1-(pyrrolidin-1-yl)ethan-1-one
CID 23646031
1-(2-Amino-3,3-dicyclohexyl-propionyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide
CID 10367012
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 155529699
N-[1-({2-[butyl(methyl)amino]ethyl}amino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexanecarboxamide
CID 16187659
N,N'-1,2-propanediyldicyclohexanecarboxamide
CID 2921928
(2S)-2-amino-2-cyclohexyl-1-(3-fluoropyrrolidin-1-yl)ethanone
CID 10220206
(S)-1-((S)-2-Amino-3,3-dicyclohexyl-propionyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide
CID 10790153
Cyclohexanecarboxylic acid {4-[2-(2-cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-cyclohexyl}-amide
CID 11089704
5-Oxo-L-prolyl-3-cyclohexyl-L-alanyl-L-prolinamide
CID 13312519
(S)-2-Amino-2-cyclohexyl-1-((S)-3-fluoro-pyrrolidin-1-yl)-ethanone
CID 44458594
(S)-2-Amino-2-cyclohexyl-1-((R)-3-fluoro-pyrrolidin-1-yl)-ethanone
CID 44458603

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide (CID 42618131) is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide is N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is WDGNJJXTBINLSY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H35N3O2/c21-18(16-10-5-2-6-11-16)20(25)23-13-7-12-17(23)19(24)22-14-15-8-3-1-4-9-15/h15-18H,1-14,21H2,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 349.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42618131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).