(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide

C21H33ClN4O4 — CID 134219531

IUPAC(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)C(CCN)c1ccccc1Cl)C(C)O
InChIInChI=1S/C21H33ClN4O4/c1-12(2)19(28)17(9-11-24)25-21(30)18(13(3)27)26-20(29)15(8-10-23)14-6-4-5-7-16(14)22/h4-7,12-13,15,17-18,27H,8-11,23-24H2,1-3H3,(H,25,30)(H,26,29)/t13?,15?,17-,18-/m0/s1
InChIKeySFGINTXVJMIQHO-MZQWUDBDSA-N
MW440.97 g/mol
LogP0.70
Rot. Bonds12

About (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide

(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide (PubChem CID 134219531) has the molecular formula C21H33ClN4O4 and a molecular weight of 440.97 g/mol. Its IUPAC name is (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
PubChem CID134219531
Molecular FormulaC21H33ClN4O4
Molecular Weight440.97 g/mol
Exact Mass440.22
IUPAC Name(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)C(CCN)c1ccccc1Cl)C(C)O
InChIInChI=1S/C21H33ClN4O4/c1-12(2)19(28)17(9-11-24)25-21(30)18(13(3)27)26-20(29)15(8-10-23)14-6-4-5-7-16(14)22/h4-7,12-13,15,17-18,27H,8-11,23-24H2,1-3H3,(H,25,30)(H,26,29)/t13?,15?,17-,18-/m0/s1
InChIKeySFGINTXVJMIQHO-MZQWUDBDSA-N
XLogP0.70
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide
CID 134219603
2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide
CID 134219365
2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide
CID 71164756
(2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide
CID 134219529
(2R)-2-[(4-amino-2-methylbutanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315289
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide
CID 126693545
2-amino-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 139469246
4-amino-2-(2-chlorophenyl)-N,N-diethylbutanamide
CID 112517449
N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide
CID 126693998
2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
CID 126693578
(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
CID 175902010
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide
CID 158153804

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide?
The IUPAC name of (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide (CID 134219531) is (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide.
What is the SMILES notation for (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide?
The canonical SMILES for (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide is CC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)C(CCN)c1ccccc1Cl)C(C)O.
What is the InChIKey of (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide?
The InChIKey is SFGINTXVJMIQHO-MZQWUDBDSA-N. The full InChI is InChI=1S/C21H33ClN4O4/c1-12(2)19(28)17(9-11-24)25-21(30)18(13(3)27)26-20(29)15(8-10-23)14-6-4-5-7-16(14)22/h4-7,12-13,15,17-18,27H,8-11,23-24H2,1-3H3,(H,25,30)(H,26,29)/t13?,15?,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide?
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide has a molecular weight of 440.97 g/mol, XLogP of 0.70, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide is sourced from PubChem (CID 134219531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).