(2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide

C21H32ClN3O5 — CID 147640199

IUPAC(2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide
SMILESCC(C)C(=O)[C@H](CN)NC(=O)[C@@H](CC(=O)[C@H](CN)OCc1ccc(Cl)cc1)C(C)O
InChIInChI=1S/C21H32ClN3O5/c1-12(2)20(28)17(9-23)25-21(29)16(13(3)26)8-18(27)19(10-24)30-11-14-4-6-15(22)7-5-14/h4-7,12-13,16-17,19,26H,8-11,23-24H2,1-3H3,(H,25,29)/t13?,16-,17-,19-/m0/s1
InChIKeyGHLOGGYERKQRFW-UCKHUVRUSA-N
MW441.96 g/mol
LogP0.81
Rot. Bonds13

About (2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide

(2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide (PubChem CID 147640199) has the molecular formula C21H32ClN3O5 and a molecular weight of 441.96 g/mol. Its IUPAC name is (2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide.

Molecular Properties

Compound Name(2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide
PubChem CID147640199
Molecular FormulaC21H32ClN3O5
Molecular Weight441.96 g/mol
Exact Mass441.20
IUPAC Name(2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide
SMILESCC(C)C(=O)[C@H](CN)NC(=O)[C@@H](CC(=O)[C@H](CN)OCc1ccc(Cl)cc1)C(C)O
InChIInChI=1S/C21H32ClN3O5/c1-12(2)20(28)17(9-23)25-21(29)16(13(3)26)8-18(27)19(10-24)30-11-14-4-6-15(22)7-5-14/h4-7,12-13,16-17,19,26H,8-11,23-24H2,1-3H3,(H,25,29)/t13?,16-,17-,19-/m0/s1
InChIKeyGHLOGGYERKQRFW-UCKHUVRUSA-N
XLogP0.81
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide
CID 157109790
(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
(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide
CID 157346241
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide
CID 158153804
(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide
CID 160674900
1-[(4-chlorophenyl)methoxy]ethanol
CID 134444684
(2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 70122671
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987
N-[(2S)-1-aminopropan-2-yl]-2-(4-chlorophenyl)acetamide;hydrochloride
CID 120509175
5-amino-1-(4-chlorophenyl)-3-methylpentan-2-one
CID 116594757
N'-(4-chlorobenzoyl)-4-(propan-2-yloxymethyl)benzohydrazide
CID 8621672
4-[(4-chlorophenyl)methoxy]pentanoic acid
CID 65127017

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide?
The IUPAC name of (2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide (CID 147640199) is (2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide.
What is the SMILES notation for (2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide?
The canonical SMILES for (2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide is CC(C)C(=O)[C@H](CN)NC(=O)[C@@H](CC(=O)[C@H](CN)OCc1ccc(Cl)cc1)C(C)O.
What is the InChIKey of (2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide?
The InChIKey is GHLOGGYERKQRFW-UCKHUVRUSA-N. The full InChI is InChI=1S/C21H32ClN3O5/c1-12(2)20(28)17(9-23)25-21(29)16(13(3)26)8-18(27)19(10-24)30-11-14-4-6-15(22)7-5-14/h4-7,12-13,16-17,19,26H,8-11,23-24H2,1-3H3,(H,25,29)/t13?,16-,17-,19-/m0/s1.
What are the key properties of (2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide?
(2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide has a molecular weight of 441.96 g/mol, XLogP of 0.81, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide is sourced from PubChem (CID 147640199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).