(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide

C22H34ClN3O5 — CID 157109790

IUPAC(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide
SMILESCC(C)C(=O)[C@H](CN)NC(=O)C(CC(=O)C(CCN)OCc1cccc(Cl)c1)C(C)O
InChIInChI=1S/C22H34ClN3O5/c1-13(2)21(29)18(11-25)26-22(30)17(14(3)27)10-19(28)20(7-8-24)31-12-15-5-4-6-16(23)9-15/h4-6,9,13-14,17-18,20,27H,7-8,10-12,24-25H2,1-3H3,(H,26,30)/t14?,17?,18-,20?/m0/s1
InChIKeyAGSFDQMMGRENCV-UYXCYHQBSA-N
MW455.98 g/mol
LogP1.20
Rot. Bonds14

About (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide

(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide (PubChem CID 157109790) has the molecular formula C22H34ClN3O5 and a molecular weight of 455.98 g/mol. Its IUPAC name is (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide.

Molecular Properties

Compound Name(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide
PubChem CID157109790
Molecular FormulaC22H34ClN3O5
Molecular Weight455.98 g/mol
Exact Mass455.22
IUPAC Name(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide
SMILESCC(C)C(=O)[C@H](CN)NC(=O)C(CC(=O)C(CCN)OCc1cccc(Cl)c1)C(C)O
InChIInChI=1S/C22H34ClN3O5/c1-13(2)21(29)18(11-25)26-22(30)17(14(3)27)10-19(28)20(7-8-24)31-12-15-5-4-6-16(23)9-15/h4-6,9,13-14,17-18,20,27H,7-8,10-12,24-25H2,1-3H3,(H,26,30)/t14?,17?,18-,20?/m0/s1
InChIKeyAGSFDQMMGRENCV-UYXCYHQBSA-N
XLogP1.20
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
CID 80542146
(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide
CID 160674900
2-[(3-chlorophenyl)methoxy]pentanoic acid
CID 83038083
(3-chlorophenyl)methyl 2-amino-3-hydroxybutanoate
CID 65127127
N-[(2S)-1-aminopropan-2-yl]-2-(3-chlorophenyl)acetamide;hydrochloride
CID 120505616
(2S,3R)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 94460369
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide
CID 147474928
2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 120702084

Frequently Asked Questions

What is the IUPAC name of (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide?
The IUPAC name of (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide (CID 157109790) is (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide.
What is the SMILES notation for (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide?
The canonical SMILES for (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide is CC(C)C(=O)[C@H](CN)NC(=O)C(CC(=O)C(CCN)OCc1cccc(Cl)c1)C(C)O.
What is the InChIKey of (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide?
The InChIKey is AGSFDQMMGRENCV-UYXCYHQBSA-N. The full InChI is InChI=1S/C22H34ClN3O5/c1-13(2)21(29)18(11-25)26-22(30)17(14(3)27)10-19(28)20(7-8-24)31-12-15-5-4-6-16(23)9-15/h4-6,9,13-14,17-18,20,27H,7-8,10-12,24-25H2,1-3H3,(H,26,30)/t14?,17?,18-,20?/m0/s1.
What are the key properties of (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide?
(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide has a molecular weight of 455.98 g/mol, XLogP of 1.20, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide is sourced from PubChem (CID 157109790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).