ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate

C26H40ClN4O4+ — CID 91563409

IUPACethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN[C@@H](C(=O)[N+]1(C(=O)NCc2cc(Cl)ccc2CN)CCC[C@H]1C)C1CCCCC1
InChIInChI=1S/C26H39ClN4O4/c1-3-35-23(32)17-29-24(19-9-5-4-6-10-19)25(33)31(13-7-8-18(31)2)26(34)30-16-21-14-22(27)12-11-20(21)15-28/h11-12,14,18-19,24,29H,3-10,13,15-17,28H2,1-2H3/p+1/t18-,24-,31?/m1/s1
InChIKeyWONFWYHQSYSCJA-ZCHMEQSKSA-O
MW508.08 g/mol
LogP3.64
Rot. Bonds9

About ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate

ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate (PubChem CID 91563409) has the molecular formula C26H40ClN4O4+ and a molecular weight of 508.08 g/mol. Its IUPAC name is ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate
PubChem CID91563409
Molecular FormulaC26H40ClN4O4+
Molecular Weight508.08 g/mol
Exact Mass507.27
IUPAC Nameethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN[C@@H](C(=O)[N+]1(C(=O)NCc2cc(Cl)ccc2CN)CCC[C@H]1C)C1CCCCC1
InChIInChI=1S/C26H39ClN4O4/c1-3-35-23(32)17-29-24(19-9-5-4-6-10-19)25(33)31(13-7-8-18(31)2)26(34)30-16-21-14-22(27)12-11-20(21)15-28/h11-12,14,18-19,24,29H,3-10,13,15-17,28H2,1-2H3/p+1/t18-,24-,31?/m1/s1
InChIKeyWONFWYHQSYSCJA-ZCHMEQSKSA-O
XLogP3.64
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate with MolForge

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Related Compounds

(2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91603094
(2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91371753
(4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90701296
tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 91550469
ethyl 2-[[(1S)-1-cyclohexylethyl]amino]acetate
CID 81385124
ethyl 2-[[cyclohexyl(phenyl)methyl]amino]acetate
CID 60811477
1-cyclohexyl-3-(2,4-dichlorophenyl)-1-ethoxypropan-2-one
CID 116751294
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
ethyl 2-[(2,5-dichlorophenyl)methylamino]acetate
CID 65315908
ethyl 2-[(2-amino-5-chlorophenyl)methylamino]acetate
CID 121221786
(2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91340310
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate (CID 91563409) is ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate is CCOC(=O)CN[C@@H](C(=O)[N+]1(C(=O)NCc2cc(Cl)ccc2CN)CCC[C@H]1C)C1CCCCC1.
What is the InChIKey of ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate?
The InChIKey is WONFWYHQSYSCJA-ZCHMEQSKSA-O. The full InChI is InChI=1S/C26H39ClN4O4/c1-3-35-23(32)17-29-24(19-9-5-4-6-10-19)25(33)31(13-7-8-18(31)2)26(34)30-16-21-14-22(27)12-11-20(21)15-28/h11-12,14,18-19,24,29H,3-10,13,15-17,28H2,1-2H3/p+1/t18-,24-,31?/m1/s1.
What are the key properties of ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate?
ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate has a molecular weight of 508.08 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate is sourced from PubChem (CID 91563409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).