(2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide

C25H31N5O4 — CID 159057017

IUPAC(2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide
SMILESNC(=O)c1cnc2ccccc2c1.NCCC[C@@H](C(=O)O)N(CCc1ccccc1)C(=O)CN
InChIInChI=1S/C15H23N3O3.C10H8N2O/c16-9-4-7-13(15(20)21)18(14(19)11-17)10-8-12-5-2-1-3-6-12;11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-3,5-6,13H,4,7-11,16-17H2,(H,20,21);1-6H,(H2,11,13)/t13-;/m0./s1
InChIKeyJXZGWPGBENSDET-ZOWNYOTGSA-N
MW465.55 g/mol
LogP1.54
Rot. Bonds10

About (2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide

(2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide (PubChem CID 159057017) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide.

Molecular Properties

Compound Name(2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide
PubChem CID159057017
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name(2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide
SMILESNC(=O)c1cnc2ccccc2c1.NCCC[C@@H](C(=O)O)N(CCc1ccccc1)C(=O)CN
InChIInChI=1S/C15H23N3O3.C10H8N2O/c16-9-4-7-13(15(20)21)18(14(19)11-17)10-8-12-5-2-1-3-6-12;11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-3,5-6,13H,4,7-11,16-17H2,(H,20,21);1-6H,(H2,11,13)/t13-;/m0./s1
InChIKeyJXZGWPGBENSDET-ZOWNYOTGSA-N
XLogP1.54
TPSA165.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide
CID 87216988
quinoline-3-carboxamide;hydrofluoride
CID 174911514
(2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide
CID 86602424
5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid
CID 23299307
N-carbamoyl-4-phenyl-N-quinolin-3-ylbutanamide
CID 173151879
(2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid
CID 157301993
(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide
CID 10002169
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate
CID 59366753
N'-(2-phenylethyl)-N'-(quinolin-3-ylmethyl)ethane-1,2-diamine;hydrochloride
CID 120912617
(2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide
CID 91515470
(2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide
CID 69283443

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide?
The IUPAC name of (2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide (CID 159057017) is (2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide.
What is the SMILES notation for (2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide?
The canonical SMILES for (2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide is NC(=O)c1cnc2ccccc2c1.NCCC[C@@H](C(=O)O)N(CCc1ccccc1)C(=O)CN.
What is the InChIKey of (2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide?
The InChIKey is JXZGWPGBENSDET-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H23N3O3.C10H8N2O/c16-9-4-7-13(15(20)21)18(14(19)11-17)10-8-12-5-2-1-3-6-12;11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-3,5-6,13H,4,7-11,16-17H2,(H,20,21);1-6H,(H2,11,13)/t13-;/m0./s1.
What are the key properties of (2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide?
(2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 1.54, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide is sourced from PubChem (CID 159057017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).