(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide

C24H29N5O2 — CID 10002169

IUPAC(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide
SMILESCN(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](CCCN)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C24H29N5O2/c1-29(24(31)20(26)14-17-8-3-2-4-9-17)22(12-7-13-25)23(30)28-19-15-18-10-5-6-11-21(18)27-16-19/h2-6,8-11,15-16,20,22H,7,12-14,25-26H2,1H3,(H,28,30)/t20-,22-/m0/s1
InChIKeyBTYXZFVYKJCXAL-UNMCSNQZSA-N
MW419.53 g/mol
LogP2.31
Rot. Bonds9

About (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide

(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide (PubChem CID 10002169) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide
PubChem CID10002169
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide
SMILESCN(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](CCCN)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C24H29N5O2/c1-29(24(31)20(26)14-17-8-3-2-4-9-17)22(12-7-13-25)23(30)28-19-15-18-10-5-6-11-21(18)27-16-19/h2-6,8-11,15-16,20,22H,7,12-14,25-26H2,1H3,(H,28,30)/t20-,22-/m0/s1
InChIKeyBTYXZFVYKJCXAL-UNMCSNQZSA-N
XLogP2.31
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-N-naphthalen-2-ylpentanamide
CID 67565119
2-amino-N',N'-bis(2-aminoethyl)-N-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 59868568
(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
5-amino-2-[(2-amino-3-naphthalen-1-ylpropanoyl)-methylamino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid
CID 23299160
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid
CID 69322143
(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 66963186
(2S)-2,5-diamino-N-[(2R)-4-(3-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 24969499
2-amino-3-(4-nitrophenyl)-N-quinolin-3-ylpropanamide
CID 129109134
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
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide?
The IUPAC name of (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide (CID 10002169) is (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide.
What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide?
The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide is CN(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](CCCN)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide?
The InChIKey is BTYXZFVYKJCXAL-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-29(24(31)20(26)14-17-8-3-2-4-9-17)22(12-7-13-25)23(30)28-19-15-18-10-5-6-11-21(18)27-16-19/h2-6,8-11,15-16,20,22H,7,12-14,25-26H2,1H3,(H,28,30)/t20-,22-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide?
(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide has a molecular weight of 419.53 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide is sourced from PubChem (CID 10002169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).