(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide

C17H25N3O4 — CID 159532743

IUPAC(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide
SMILESCC(O)[C@H](N)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C17H25N3O4/c1-10(16(19)23)20-17(24)13(8-12-6-4-3-5-7-12)9-14(22)15(18)11(2)21/h3-7,10-11,13,15,21H,8-9,18H2,1-2H3,(H2,19,23)(H,20,24)/t10-,11?,13+,15-/m0/s1
InChIKeyFXMCSBJUCASHFE-QHAMMLORSA-N
MW335.40 g/mol
LogP-0.50
Rot. Bonds9

About (2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide

(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide (PubChem CID 159532743) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide.

Molecular Properties

Compound Name(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide
PubChem CID159532743
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide
SMILESCC(O)[C@H](N)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C17H25N3O4/c1-10(16(19)23)20-17(24)13(8-12-6-4-3-5-7-12)9-14(22)15(18)11(2)21/h3-7,10-11,13,15,21H,8-9,18H2,1-2H3,(H2,19,23)(H,20,24)/t10-,11?,13+,15-/m0/s1
InChIKeyFXMCSBJUCASHFE-QHAMMLORSA-N
XLogP-0.50
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 163737843
tert-butyl N-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
CID 101125386
(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid
CID 10401284
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide
CID 163684061
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271
(2R)-2-[(2-phenylacetyl)amino]propanamide
CID 15719286
(2S)-2-[(2-phenylacetyl)amino]propanamide
CID 15719285
(2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid
CID 148717218
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18224426
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18750487
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 19940470
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide?
The IUPAC name of (2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide (CID 159532743) is (2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide.
What is the SMILES notation for (2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide?
The canonical SMILES for (2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide is CC(O)[C@H](N)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide?
The InChIKey is FXMCSBJUCASHFE-QHAMMLORSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-10(16(19)23)20-17(24)13(8-12-6-4-3-5-7-12)9-14(22)15(18)11(2)21/h3-7,10-11,13,15,21H,8-9,18H2,1-2H3,(H2,19,23)(H,20,24)/t10-,11?,13+,15-/m0/s1.
What are the key properties of (2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide?
(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide has a molecular weight of 335.40 g/mol, XLogP of -0.50, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide is sourced from PubChem (CID 159532743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).