(2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride

C25H38ClN5O6 — CID 70073592

IUPAC(2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC1(N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)N2CCC[C@H]2C(=O)O)CCCCN1.Cl
InChIInChI=1S/C25H37N5O6.ClH/c1-25(11-5-6-12-27-25)29-18(15-20(26)31)22(33)28-17(14-16-8-3-2-4-9-16)21(32)23(34)30-13-7-10-19(30)24(35)36;/h2-4,8-9,17-19,21,27,29,32H,5-7,10-15H2,1H3,(H2,26,31)(H,28,33)(H,35,36);1H/t17-,18-,19-,21?,25?;/m0./s1
InChIKeyYQWVBWONLJUCCH-WXYYOUQTSA-N
MW540.06 g/mol
LogP-0.10
Rot. Bonds11

About (2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 70073592) has the molecular formula C25H38ClN5O6 and a molecular weight of 540.06 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID70073592
Molecular FormulaC25H38ClN5O6
Molecular Weight540.06 g/mol
Exact Mass539.25
IUPAC Name(2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC1(N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)N2CCC[C@H]2C(=O)O)CCCCN1.Cl
InChIInChI=1S/C25H37N5O6.ClH/c1-25(11-5-6-12-27-25)29-18(15-20(26)31)22(33)28-17(14-16-8-3-2-4-9-16)21(32)23(34)30-13-7-10-19(30)24(35)36;/h2-4,8-9,17-19,21,27,29,32H,5-7,10-15H2,1H3,(H2,26,31)(H,28,33)(H,35,36);1H/t17-,18-,19-,21?,25?;/m0./s1
InChIKeyYQWVBWONLJUCCH-WXYYOUQTSA-N
XLogP-0.10
TPSA174.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 20978824
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 10554908
(2S)-2-amino-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
CID 67722783
benzyl N-[(2R)-1-[[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11803129
butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 70051330
benzyl N-[4-amino-1-[[4-[2-(butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 20978798
N-[4-[2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoxaline-2-carbonylamino)butanediamide
CID 78187048
1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18742356
benzyl N-[(2R)-4-amino-1-[[(2R,3R)-4-[2-(tert-butylcarbamoyl)azetidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 70050286
tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 70074602
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19951080
methyl (2S)-2-[[(2S,3S)-2-[[1-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 56671664

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 70073592) is (2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride is CC1(N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)N2CCC[C@H]2C(=O)O)CCCCN1.Cl.
What is the InChIKey of (2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is YQWVBWONLJUCCH-WXYYOUQTSA-N. The full InChI is InChI=1S/C25H37N5O6.ClH/c1-25(11-5-6-12-27-25)29-18(15-20(26)31)22(33)28-17(14-16-8-3-2-4-9-16)21(32)23(34)30-13-7-10-19(30)24(35)36;/h2-4,8-9,17-19,21,27,29,32H,5-7,10-15H2,1H3,(H2,26,31)(H,28,33)(H,35,36);1H/t17-,18-,19-,21?,25?;/m0./s1.
What are the key properties of (2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 540.06 g/mol, XLogP of -0.10, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70073592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).