[(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride

C22H32ClN3O4 — CID 44665032

IUPAC[(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](Cc1ccccc1)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C22H31N3O4.ClH/c23-18(13-15-5-2-1-3-6-15)20(26)24-14-16-8-10-17(11-9-16)21(27)25-12-4-7-19(25)22(28)29;/h1-3,5-6,16-19H,4,7-14,23H2,(H,24,26)(H,28,29);1H/t16?,17?,18-,19-;/m0./s1
InChIKeyLBEKEQROWOUBJF-CQYGVLHBSA-N
MW437.97 g/mol
LogP-2.16
Rot. Bonds7

About [(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride

[(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride (PubChem CID 44665032) has the molecular formula C22H32ClN3O4 and a molecular weight of 437.97 g/mol. Its IUPAC name is [(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
PubChem CID44665032
Molecular FormulaC22H32ClN3O4
Molecular Weight437.97 g/mol
Exact Mass437.21
IUPAC Name[(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](Cc1ccccc1)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C22H31N3O4.ClH/c23-18(13-15-5-2-1-3-6-15)20(26)24-14-16-8-10-17(11-9-16)21(27)25-12-4-7-19(25)22(28)29;/h1-3,5-6,16-19H,4,7-14,23H2,(H,24,26)(H,28,29);1H/t16?,17?,18-,19-;/m0./s1
InChIKeyLBEKEQROWOUBJF-CQYGVLHBSA-N
XLogP-2.16
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
CID 11876936
(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 97302032
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2R)-1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 106892375
N-(cyclopropylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107019674
(2R)-1-[(5R)-2,5-dibenzyl-6-oxo-6-pyrrolidin-1-ylhexanoyl]pyrrolidine-2-carboxylic acid
CID 140994321
1-(4-aminocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 61158042
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967
1-[(1S,3S)-3-phenylcyclopentanecarbonyl]pyrrolidine-2-carboxylic acid
CID 164641131

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride (CID 44665032) is [(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride is [Cl-].[NH3+][C@@H](Cc1ccccc1)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1.
What is the InChIKey of [(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride?
The InChIKey is LBEKEQROWOUBJF-CQYGVLHBSA-N. The full InChI is InChI=1S/C22H31N3O4.ClH/c23-18(13-15-5-2-1-3-6-15)20(26)24-14-16-8-10-17(11-9-16)21(27)25-12-4-7-19(25)22(28)29;/h1-3,5-6,16-19H,4,7-14,23H2,(H,24,26)(H,28,29);1H/t16?,17?,18-,19-;/m0./s1.
What are the key properties of [(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride?
[(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride has a molecular weight of 437.97 g/mol, XLogP of -2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]cyclohexyl]methylamino]-1-oxo-3-phenylpropan-2-yl]azanium chloride is sourced from PubChem (CID 44665032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).