N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide

C35H37N3O5 — CID 163684061

IUPACN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide
SMILESCC(O)C(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1)Cc1ccccc1)C(N)=O
InChIInChI=1S/C35H37N3O5/c1-23(39)33(34(36)42)38-35(43)29(18-24-10-4-2-5-11-24)22-31(40)30(20-25-12-6-3-7-13-25)37-32(41)21-26-16-17-27-14-8-9-15-28(27)19-26/h2-17,19,23,29-30,33,39H,18,20-22H2,1H3,(H2,36,42)(H,37,41)(H,38,43)
InChIKeyJNHKXYJUXRCGIA-UHFFFAOYSA-N
MW579.70 g/mol
LogP3.28
Rot. Bonds14

About N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide

N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide (PubChem CID 163684061) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound NameN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide
PubChem CID163684061
Molecular FormulaC35H37N3O5
Molecular Weight579.70 g/mol
Exact Mass579.27
IUPAC NameN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide
SMILESCC(O)C(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1)Cc1ccccc1)C(N)=O
InChIInChI=1S/C35H37N3O5/c1-23(39)33(34(36)42)38-35(43)29(18-24-10-4-2-5-11-24)22-31(40)30(20-25-12-6-3-7-13-25)37-32(41)21-26-16-17-27-14-8-9-15-28(27)19-26/h2-17,19,23,29-30,33,39H,18,20-22H2,1H3,(H2,36,42)(H,37,41)(H,38,43)
InChIKeyJNHKXYJUXRCGIA-UHFFFAOYSA-N
XLogP3.28
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide
CID 138480869
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 147614042
(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide
CID 159532743
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
2-[(2-naphthalen-2-ylacetyl)amino]propanediamide
CID 134011808
benzyl (3R)-3-[[(4S)-1-[[(4S,7R)-1,8-diamino-7-(naphthalen-2-ylmethyl)-1,5,8-trioxooctan-4-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate
CID 157300636
N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide
CID 138470607
(2R)-7-amino-N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)heptanamide
CID 59081911
(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-2-phenylacetamide
CID 42377162
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 73058337

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide?
The IUPAC name of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide (CID 163684061) is N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide.
What is the SMILES notation for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide?
The canonical SMILES for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide is CC(O)C(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1)Cc1ccccc1)C(N)=O.
What is the InChIKey of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide?
The InChIKey is JNHKXYJUXRCGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-23(39)33(34(36)42)38-35(43)29(18-24-10-4-2-5-11-24)22-31(40)30(20-25-12-6-3-7-13-25)37-32(41)21-26-16-17-27-14-8-9-15-28(27)19-26/h2-17,19,23,29-30,33,39H,18,20-22H2,1H3,(H2,36,42)(H,37,41)(H,38,43).
What are the key properties of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide?
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide has a molecular weight of 579.70 g/mol, XLogP of 3.28, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 163684061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).