N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide

C29H42N4O3 — CID 58590558

IUPACN-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCCC(CC)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCCCN
InChIInChI=1S/C29H42N4O3/c1-3-22(4-2)29(36)33-18-10-13-26(33)28(35)32-25(27(34)31-17-9-5-8-16-30)20-21-14-15-23-11-6-7-12-24(23)19-21/h6-7,11-12,14-15,19,22,25-26H,3-5,8-10,13,16-18,20,30H2,1-2H3,(H,31,34)(H,32,35)/t25-,26?/m1/s1
InChIKeyXAZIDNQPZBRTRE-DCWQJPKNSA-N
MW494.68 g/mol
LogP3.54
Rot. Bonds13

About N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide

N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 58590558) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID58590558
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC NameN-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCCC(CC)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCCCN
InChIInChI=1S/C29H42N4O3/c1-3-22(4-2)29(36)33-18-10-13-26(33)28(35)32-25(27(34)31-17-9-5-8-16-30)20-21-14-15-23-11-6-7-12-24(23)19-21/h6-7,11-12,14-15,19,22,25-26H,3-5,8-10,13,16-18,20,30H2,1-2H3,(H,31,34)(H,32,35)/t25-,26?/m1/s1
InChIKeyXAZIDNQPZBRTRE-DCWQJPKNSA-N
XLogP3.54
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 21021247
1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide
CID 21021320
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 69121254
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide
CID 58590731
N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide
CID 58590774
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 69121369
N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide
CID 21021420
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
(2S)-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;hydrochloride
CID 21021179
(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
N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide
CID 21021403
1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 69121782

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide (CID 58590558) is N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide is CCC(CC)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCCCN.
What is the InChIKey of N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is XAZIDNQPZBRTRE-DCWQJPKNSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-3-22(4-2)29(36)33-18-10-13-26(33)28(35)32-25(27(34)31-17-9-5-8-16-30)20-21-14-15-23-11-6-7-12-24(23)19-21/h6-7,11-12,14-15,19,22,25-26H,3-5,8-10,13,16-18,20,30H2,1-2H3,(H,31,34)(H,32,35)/t25-,26?/m1/s1.
What are the key properties of N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide?
N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 3.54, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58590558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).