(2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide

C21H31N5O2 — CID 86573875

IUPAC(2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NCCCNc1ccnc2ccccc12
InChIInChI=1S/C21H31N5O2/c1-14(2)13-17(22)21(28)26-15(3)20(27)25-11-6-10-23-19-9-12-24-18-8-5-4-7-16(18)19/h4-5,7-9,12,14-15,17H,6,10-11,13,22H2,1-3H3,(H,23,24)(H,25,27)(H,26,28)/t15-,17-/m0/s1
InChIKeyYKOSPTGAXUZAHU-RDJZCZTQSA-N
MW385.51 g/mol
LogP2.03
Rot. Bonds10

About (2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide

(2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide (PubChem CID 86573875) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide
PubChem CID86573875
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name(2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NCCCNc1ccnc2ccccc12
InChIInChI=1S/C21H31N5O2/c1-14(2)13-17(22)21(28)26-15(3)20(27)25-11-6-10-23-19-9-12-24-18-8-5-4-7-16(18)19/h4-5,7-9,12,14-15,17H,6,10-11,13,22H2,1-3H3,(H,23,24)(H,25,27)(H,26,28)/t15-,17-/m0/s1
InChIKeyYKOSPTGAXUZAHU-RDJZCZTQSA-N
XLogP2.03
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide with MolForge

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Related Compounds

(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
N-propyl-2-(quinolin-4-ylamino)propanamide
CID 61480226
(2S)-2-amino-4-methyl-N-[4-(pyridin-2-ylamino)butyl]pentanamide;dihydrochloride
CID 119874722
methyl 6-(quinolin-4-ylamino)hexanoate
CID 62005474
N'-quinolin-4-ylpentane-1,5-diamine
CID 107323516
2-methyl-3-(quinolin-4-ylamino)propanoic acid
CID 62676263
N-(5-chloropentyl)quinolin-4-amine
CID 107320544
2-(quinolin-4-ylamino)acetamide
CID 61340443
(2S)-2-amino-N-(1-anilino-1-oxopropan-2-yl)-4-methylpentanamide;hydrochloride
CID 119785060
(2S)-2-amino-4-methyl-N-(2-methylquinolin-4-yl)pentanamide
CID 61148862
N-(2-amino-4-methylpentyl)quinoline-4-carboxamide
CID 107158826
1-N-quinolin-4-ylbutane-1,2-diamine
CID 63730587

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide (CID 86573875) is (2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide is CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NCCCNc1ccnc2ccccc12.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide?
The InChIKey is YKOSPTGAXUZAHU-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-14(2)13-17(22)21(28)26-15(3)20(27)25-11-6-10-23-19-9-12-24-18-8-5-4-7-16(18)19/h4-5,7-9,12,14-15,17H,6,10-11,13,22H2,1-3H3,(H,23,24)(H,25,27)(H,26,28)/t15-,17-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide?
(2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide has a molecular weight of 385.51 g/mol, XLogP of 2.03, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide is sourced from PubChem (CID 86573875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).