(2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride

C20H38ClN3O6 — CID 175481485

IUPAC(2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride
SMILESCOCCN1CCN(C(=O)C(CC(C)C)N(C)C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.Cl
InChIInChI=1S/C20H37N3O6.ClH/c1-14(2)12-15(21(6)19(27)29-20(3,4)5)17(24)23-9-8-22(10-11-28-7)13-16(23)18(25)26;/h14-16H,8-13H2,1-7H3,(H,25,26);1H/t15?,16-;/m1./s1
InChIKeyYIYMEYGATNHXHP-NPSJIHRQSA-N
MW451.99 g/mol
LogP1.93
Rot. Bonds8

About (2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride

(2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride (PubChem CID 175481485) has the molecular formula C20H38ClN3O6 and a molecular weight of 451.99 g/mol. Its IUPAC name is (2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride
PubChem CID175481485
Molecular FormulaC20H38ClN3O6
Molecular Weight451.99 g/mol
Exact Mass451.24
IUPAC Name(2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride
SMILESCOCCN1CCN(C(=O)C(CC(C)C)N(C)C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.Cl
InChIInChI=1S/C20H37N3O6.ClH/c1-14(2)12-15(21(6)19(27)29-20(3,4)5)17(24)23-9-8-22(10-11-28-7)13-16(23)18(25)26;/h14-16H,8-13H2,1-7H3,(H,25,26);1H/t15?,16-;/m1./s1
InChIKeyYIYMEYGATNHXHP-NPSJIHRQSA-N
XLogP1.93
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.99
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid
CID 171058573
(2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid
CID 68800066
(2R)-1-[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]piperidine-2-carboxylic acid
CID 177306387
(2R)-1-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]piperidine-2-carboxylic acid
CID 174204036
1-O-tert-butyl 2-O-methyl (2R)-4-(2-methoxyethyl)piperazine-1,2-dicarboxylate
CID 170553356
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)piperazine-2-carboxylic acid
CID 51440445
[3-methoxypropyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino] cyclopropanecarboxylate
CID 175481335
2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
CID 85313440
tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate
CID 23567010
tert-butyl N-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 141416319
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 175903625

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride (CID 175481485) is (2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride is COCCN1CCN(C(=O)C(CC(C)C)N(C)C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.Cl.
What is the InChIKey of (2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride?
The InChIKey is YIYMEYGATNHXHP-NPSJIHRQSA-N. The full InChI is InChI=1S/C20H37N3O6.ClH/c1-14(2)12-15(21(6)19(27)29-20(3,4)5)17(24)23-9-8-22(10-11-28-7)13-16(23)18(25)26;/h14-16H,8-13H2,1-7H3,(H,25,26);1H/t15?,16-;/m1./s1.
What are the key properties of (2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride?
(2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride has a molecular weight of 451.99 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 175481485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).