2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide

C28H34N4O4 — CID 21021340

IUPAC2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide
SMILESCC(=O)N(CCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC(O)CN)Cc1ccccc1
InChIInChI=1S/C28H34N4O4/c1-20(33)32(19-21-7-3-2-4-8-21)14-13-27(35)31-26(28(36)30-18-25(34)17-29)16-22-11-12-23-9-5-6-10-24(23)15-22/h2-12,15,25-26,34H,13-14,16-19,29H2,1H3,(H,30,36)(H,31,35)
InChIKeyXWNGLRXJXLSWGG-UHFFFAOYSA-N
MW490.60 g/mol
LogP1.74
Rot. Bonds12

About 2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide

2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide (PubChem CID 21021340) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide
PubChem CID21021340
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide
SMILESCC(=O)N(CCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC(O)CN)Cc1ccccc1
InChIInChI=1S/C28H34N4O4/c1-20(33)32(19-21-7-3-2-4-8-21)14-13-27(35)31-26(28(36)30-18-25(34)17-29)16-22-11-12-23-9-5-6-10-24(23)15-22/h2-12,15,25-26,34H,13-14,16-19,29H2,1H3,(H,30,36)(H,31,35)
InChIKeyXWNGLRXJXLSWGG-UHFFFAOYSA-N
XLogP1.74
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride
CID 21021211
N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(benzenesulfonamido)-2-methylpropanamide
CID 22219222
N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide
CID 58590593
N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide
CID 69317230
N-[(2R)-3-amino-2-hydroxypropyl]-4-methyl-2-(naphthalen-2-ylmethyl)-3-oxo-4-[(2-phenylacetyl)amino]pentanamide
CID 54399309
(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
CID 20763114
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
(2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 11627313
(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
CID 20763101
N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride
CID 22219133
N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide
CID 58590677
N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide
CID 21021420

Frequently Asked Questions

What is the IUPAC name of 2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide?
The IUPAC name of 2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide (CID 21021340) is 2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for 2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide?
The canonical SMILES for 2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide is CC(=O)N(CCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC(O)CN)Cc1ccccc1.
What is the InChIKey of 2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide?
The InChIKey is XWNGLRXJXLSWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-20(33)32(19-21-7-3-2-4-8-21)14-13-27(35)31-26(28(36)30-18-25(34)17-29)16-22-11-12-23-9-5-6-10-24(23)15-22/h2-12,15,25-26,34H,13-14,16-19,29H2,1H3,(H,30,36)(H,31,35).
What are the key properties of 2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide?
2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide has a molecular weight of 490.60 g/mol, XLogP of 1.74, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 21021340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).