N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride

C27H35ClN4O4S — CID 22219133

IUPACN-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride
SMILESCS(=O)(=O)N(CCCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCCCN)c1ccccc1.Cl
InChIInChI=1S/C27H34N4O4S.ClH/c1-36(34,35)31(24-11-3-2-4-12-24)18-7-13-26(32)30-25(27(33)29-17-8-16-28)20-21-14-15-22-9-5-6-10-23(22)19-21;/h2-6,9-12,14-15,19,25H,7-8,13,16-18,20,28H2,1H3,(H,29,33)(H,30,32);1H
InChIKeyFGEJWBYCGVAEJW-UHFFFAOYSA-N
MW547.12 g/mol
LogP3.00
Rot. Bonds13

About N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride

N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride (PubChem CID 22219133) has the molecular formula C27H35ClN4O4S and a molecular weight of 547.12 g/mol. Its IUPAC name is N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride
PubChem CID22219133
Molecular FormulaC27H35ClN4O4S
Molecular Weight547.12 g/mol
Exact Mass546.21
IUPAC NameN-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride
SMILESCS(=O)(=O)N(CCCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCCCN)c1ccccc1.Cl
InChIInChI=1S/C27H34N4O4S.ClH/c1-36(34,35)31(24-11-3-2-4-12-24)18-7-13-26(32)30-25(27(33)29-17-8-16-28)20-21-14-15-22-9-5-6-10-23(22)19-21;/h2-6,9-12,14-15,19,25H,7-8,13,16-18,20,28H2,1H3,(H,29,33)(H,30,32);1H
InChIKeyFGEJWBYCGVAEJW-UHFFFAOYSA-N
XLogP3.00
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.12
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(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
N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide
CID 57227591
N-benzhydryl-4-(N-methylsulfonylanilino)butanamide
CID 9173073
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
N-[(4-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 9173648
N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
CID 22053761
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-benzylpiperidine-3-carboxamide
CID 58590778
(2R)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;(2S)-N-(5-methylhexyl)-3-naphthalen-2-yl-2-[3-(propan-2-ylamino)propanoylamino]propanamide;molecular hydrogen
CID 171639477
(2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 163928544
2-[3-[acetyl(benzyl)amino]propanoylamino]-N-(3-amino-2-hydroxypropyl)-3-naphthalen-2-ylpropanamide
CID 21021340
3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride?
The IUPAC name of N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride (CID 22219133) is N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride.
What is the SMILES notation for N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride?
The canonical SMILES for N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride is CS(=O)(=O)N(CCCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCCCN)c1ccccc1.Cl.
What is the InChIKey of N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride?
The InChIKey is FGEJWBYCGVAEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S.ClH/c1-36(34,35)31(24-11-3-2-4-12-24)18-7-13-26(32)30-25(27(33)29-17-8-16-28)20-21-14-15-22-9-5-6-10-23(22)19-21;/h2-6,9-12,14-15,19,25H,7-8,13,16-18,20,28H2,1H3,(H,29,33)(H,30,32);1H.
What are the key properties of N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride?
N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride has a molecular weight of 547.12 g/mol, XLogP of 3.00, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride is sourced from PubChem (CID 22219133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).