(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride

C19H36ClN3O4 — CID 52994219

IUPAC(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride
SMILESCC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](N)C(C)C)CC1)C(=O)O.Cl
InChIInChI=1S/C19H35N3O4.ClH/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4;/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26);1H/t13?,14?,15-,16+;/m1./s1
InChIKeyQZJSYNUUXKXABF-YYNWGQBNSA-N
MW405.97 g/mol
LogP1.93
Rot. Bonds9

About (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride

(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride (PubChem CID 52994219) has the molecular formula C19H36ClN3O4 and a molecular weight of 405.97 g/mol. Its IUPAC name is (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride
PubChem CID52994219
Molecular FormulaC19H36ClN3O4
Molecular Weight405.97 g/mol
Exact Mass405.24
IUPAC Name(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride
SMILESCC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](N)C(C)C)CC1)C(=O)O.Cl
InChIInChI=1S/C19H35N3O4.ClH/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4;/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26);1H/t13?,14?,15-,16+;/m1./s1
InChIKeyQZJSYNUUXKXABF-YYNWGQBNSA-N
XLogP1.93
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 44665030
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7096418
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994210
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 7096607
2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid
CID 4868836
[(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride
CID 44666356
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 4838632
(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994215
2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4964783
(2S)-2-(cyclopropylmethylcarbamoylamino)-4-methylpentanoic acid
CID 61183008

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride?
The IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride (CID 52994219) is (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride is CC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](N)C(C)C)CC1)C(=O)O.Cl.
What is the InChIKey of (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride?
The InChIKey is QZJSYNUUXKXABF-YYNWGQBNSA-N. The full InChI is InChI=1S/C19H35N3O4.ClH/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4;/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26);1H/t13?,14?,15-,16+;/m1./s1.
What are the key properties of (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride?
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride has a molecular weight of 405.97 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride is sourced from PubChem (CID 52994219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).