(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide

C26H35N5O7S — CID 87216988

IUPAC(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide
SMILESCS(=O)(=O)O.NC(=O)c1cnc2ccccc2c1.NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H23N3O3.C10H8N2O.CH4O3S/c16-10-4-7-12(17)14(19)18-13(15(20)21)9-8-11-5-2-1-3-6-11;11-10(13)8-5-7-3-1-2-4-9(7)12-6-8;1-5(2,3)4/h1-3,5-6,12-13H,4,7-10,16-17H2,(H,18,19)(H,20,21);1-6H,(H2,11,13);1H3,(H,2,3,4)/t12-,13+;;/m0../s1
InChIKeyWOSFPIFRZKEOKP-CQSOCPNPSA-N
MW561.66 g/mol
LogP1.09
Rot. Bonds10

About (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide

(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide (PubChem CID 87216988) has the molecular formula C26H35N5O7S and a molecular weight of 561.66 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide
PubChem CID87216988
Molecular FormulaC26H35N5O7S
Molecular Weight561.66 g/mol
Exact Mass561.23
IUPAC Name(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide
SMILESCS(=O)(=O)O.NC(=O)c1cnc2ccccc2c1.NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H23N3O3.C10H8N2O.CH4O3S/c16-10-4-7-12(17)14(19)18-13(15(20)21)9-8-11-5-2-1-3-6-11;11-10(13)8-5-7-3-1-2-4-9(7)12-6-8;1-5(2,3)4/h1-3,5-6,12-13H,4,7-10,16-17H2,(H,18,19)(H,20,21);1-6H,(H2,11,13);1H3,(H,2,3,4)/t12-,13+;;/m0../s1
InChIKeyWOSFPIFRZKEOKP-CQSOCPNPSA-N
XLogP1.09
TPSA228.79 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 51.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
(2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide
CID 159057017
(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 66963186
[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium
CID 159239820
(2S)-2,5-diamino-N-[(2R)-4-(3-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 24969499
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
(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
(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 25124519
(2R)-2,5-diamino-N-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide
CID 57398373
2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-quinolin-3-ylbutanamide;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine
CID 143988178
(2S)-2,5-diamino-N-[(3R)-2-oxo-5-phenyl-1-quinoxalin-6-ylpentan-3-yl]pentanamide
CID 123654597
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide?
The IUPAC name of (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide (CID 87216988) is (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide.
What is the SMILES notation for (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide?
The canonical SMILES for (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide is CS(=O)(=O)O.NC(=O)c1cnc2ccccc2c1.NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide?
The InChIKey is WOSFPIFRZKEOKP-CQSOCPNPSA-N. The full InChI is InChI=1S/C15H23N3O3.C10H8N2O.CH4O3S/c16-10-4-7-12(17)14(19)18-13(15(20)21)9-8-11-5-2-1-3-6-11;11-10(13)8-5-7-3-1-2-4-9(7)12-6-8;1-5(2,3)4/h1-3,5-6,12-13H,4,7-10,16-17H2,(H,18,19)(H,20,21);1-6H,(H2,11,13);1H3,(H,2,3,4)/t12-,13+;;/m0../s1.
What are the key properties of (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide?
(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 1.09, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-phenylbutanoic acid;methanesulfonic acid;quinoline-3-carboxamide is sourced from PubChem (CID 87216988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).