(2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide

C31H35N3O3 — CID 59081924

IUPAC(2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
SMILESCN(CCCN)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CO)Cc1ccc2ccccc2c1
InChIInChI=1S/C31H35N3O3/c1-34(16-6-15-32)31(37)29(20-23-12-14-25-8-3-5-10-27(25)18-23)33-30(36)28(21-35)19-22-11-13-24-7-2-4-9-26(24)17-22/h2-5,7-14,17-18,28-29,35H,6,15-16,19-21,32H2,1H3,(H,33,36)/t28-,29+/m1/s1
InChIKeyKBBRMEKBUHJBEJ-WDYNHAJCSA-N
MW497.64 g/mol
LogP3.68
Rot. Bonds11

About (2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide

(2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide (PubChem CID 59081924) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
PubChem CID59081924
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name(2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
SMILESCN(CCCN)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CO)Cc1ccc2ccccc2c1
InChIInChI=1S/C31H35N3O3/c1-34(16-6-15-32)31(37)29(20-23-12-14-25-8-3-5-10-27(25)18-23)33-30(36)28(21-35)19-22-11-13-24-7-2-4-9-26(24)17-22/h2-5,7-14,17-18,28-29,35H,6,15-16,19-21,32H2,1H3,(H,33,36)/t28-,29+/m1/s1
InChIKeyKBBRMEKBUHJBEJ-WDYNHAJCSA-N
XLogP3.68
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
CID 59081934
(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-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
(2S)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]butanamide
CID 10169334
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide
CID 139707571
N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 58590754
N-[1-[[1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 75641285
N-benzyl-3-hydroxy-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 4174039
2-amino-N',N'-dimethyl-3-naphthalen-2-ylpropanehydrazide
CID 116849985
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
methyl (2R)-2-(4-hydroxybutanoylamino)-3-naphthalen-2-ylpropanoate
CID 170714861

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide (CID 59081924) is (2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide is CN(CCCN)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CO)Cc1ccc2ccccc2c1.
What is the InChIKey of (2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide?
The InChIKey is KBBRMEKBUHJBEJ-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-34(16-6-15-32)31(37)29(20-23-12-14-25-8-3-5-10-27(25)18-23)33-30(36)28(21-35)19-22-11-13-24-7-2-4-9-26(24)17-22/h2-5,7-14,17-18,28-29,35H,6,15-16,19-21,32H2,1H3,(H,33,36)/t28-,29+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide?
(2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide has a molecular weight of 497.64 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[3-aminopropyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 59081924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).