(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide

C25H31N5O2 — CID 11697755

IUPAC(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
SMILESNCCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H31N5O2/c26-15-7-6-11-21(27)24(31)30-23(14-13-18-8-2-1-3-9-18)25(32)29-20-16-19-10-4-5-12-22(19)28-17-20/h1-5,8-10,12,16-17,21,23H,6-7,11,13-15,26-27H2,(H,29,32)(H,30,31)/t21-,23+/m0/s1
InChIKeyBGJXLOYICNZYGW-JTHBVZDNSA-N
MW433.56 g/mol
LogP2.75
Rot. Bonds11

About (2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide (PubChem CID 11697755) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
PubChem CID11697755
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
SMILESNCCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H31N5O2/c26-15-7-6-11-21(27)24(31)30-23(14-13-18-8-2-1-3-9-18)25(32)29-20-16-19-10-4-5-12-22(19)28-17-20/h1-5,8-10,12,16-17,21,23H,6-7,11,13-15,26-27H2,(H,29,32)(H,30,31)/t21-,23+/m0/s1
InChIKeyBGJXLOYICNZYGW-JTHBVZDNSA-N
XLogP2.75
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide with MolForge

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Related Compounds

(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 66963186
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
(2S)-2,5-diamino-N-[(2R)-4-(3-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 24969499
(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 25124519
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696
2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-quinolin-3-ylbutanamide;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine
CID 143988178
(2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride
CID 162339320
bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium
CID 25129343
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
CID 70890633
CID 70890633
(2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide
CID 25123870
amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium
CID 25130723

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide (CID 11697755) is (2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide is NCCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide?
The InChIKey is BGJXLOYICNZYGW-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H31N5O2/c26-15-7-6-11-21(27)24(31)30-23(14-13-18-8-2-1-3-9-18)25(32)29-20-16-19-10-4-5-12-22(19)28-17-20/h1-5,8-10,12,16-17,21,23H,6-7,11,13-15,26-27H2,(H,29,32)(H,30,31)/t21-,23+/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide?
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide has a molecular weight of 433.56 g/mol, XLogP of 2.75, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide is sourced from PubChem (CID 11697755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).