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

C27H35N5O2 — CID 11705292

IUPAC(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
SMILESCN(C)CCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C27H35N5O2/c1-32(2)17-9-8-13-23(28)26(33)31-25(16-15-20-10-4-3-5-11-20)27(34)30-22-18-21-12-6-7-14-24(21)29-19-22/h3-7,10-12,14,18-19,23,25H,8-9,13,15-17,28H2,1-2H3,(H,30,34)(H,31,33)/t23-,25+/m0/s1
InChIKeyNTGQYZKRKLVJSM-UKILVPOCSA-N
MW461.61 g/mol
LogP3.35
Rot. Bonds12

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

(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide (PubChem CID 11705292) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
PubChem CID11705292
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
SMILESCN(C)CCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C27H35N5O2/c1-32(2)17-9-8-13-23(28)26(33)31-25(16-15-20-10-4-3-5-11-20)27(34)30-22-18-21-12-6-7-14-24(21)29-19-22/h3-7,10-12,14,18-19,23,25H,8-9,13,15-17,28H2,1-2H3,(H,30,34)(H,31,33)/t23-,25+/m0/s1
InChIKeyNTGQYZKRKLVJSM-UKILVPOCSA-N
XLogP3.35
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide 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
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-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
(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 66963186
(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
(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
(2S)-2,5-diamino-N-[(2R)-4-(3-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 24969499
CID 70890633
CID 70890633
tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide?
The IUPAC name of (2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide (CID 11705292) is (2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide is CN(C)CCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide?
The InChIKey is NTGQYZKRKLVJSM-UKILVPOCSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-32(2)17-9-8-13-23(28)26(33)31-25(16-15-20-10-4-3-5-11-20)27(34)30-22-18-21-12-6-7-14-24(21)29-19-22/h3-7,10-12,14,18-19,23,25H,8-9,13,15-17,28H2,1-2H3,(H,30,34)(H,31,33)/t23-,25+/m0/s1.
What are the key properties of (2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide?
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide has a molecular weight of 461.61 g/mol, XLogP of 3.35, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide is sourced from PubChem (CID 11705292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).