(2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide

C26H38N6O3 — CID 143988580

IUPAC(2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide
SMILESCCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)C1CCCCC1
InChIInChI=1S/C26H38N6O3/c1-2-13-32(14-12-27)23(33)16-21(28)25(34)31-24(18-8-4-3-5-9-18)26(35)30-20-15-19-10-6-7-11-22(19)29-17-20/h6-7,10-11,15,17-18,21,24H,2-5,8-9,12-14,16,27-28H2,1H3,(H,30,35)(H,31,34)/t21-,24-/m0/s1
InChIKeyXSVNJDWMIUIDQB-URXFXBBRSA-N
MW482.63 g/mol
LogP2.15
Rot. Bonds11

About (2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide

(2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide (PubChem CID 143988580) has the molecular formula C26H38N6O3 and a molecular weight of 482.63 g/mol. Its IUPAC name is (2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide
PubChem CID143988580
Molecular FormulaC26H38N6O3
Molecular Weight482.63 g/mol
Exact Mass482.30
IUPAC Name(2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide
SMILESCCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)C1CCCCC1
InChIInChI=1S/C26H38N6O3/c1-2-13-32(14-12-27)23(33)16-21(28)25(34)31-24(18-8-4-3-5-9-18)26(35)30-20-15-19-10-6-7-11-22(19)29-17-20/h6-7,10-11,15,17-18,21,24H,2-5,8-9,12-14,16,27-28H2,1H3,(H,30,35)(H,31,34)/t21-,24-/m0/s1
InChIKeyXSVNJDWMIUIDQB-URXFXBBRSA-N
XLogP2.15
TPSA143.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
CID 46221699
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
CID 59367256
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696
2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 91487718
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide
CID 59367048
(2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
CID 143988382
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
CID 91441174
(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
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
CID 157122766
4-[cyclopentyl(methyl)amino]-N-quinolin-3-ylbenzamide
CID 66816166
2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene
CID 143988262
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride
CID 159812385

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide?
The IUPAC name of (2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide (CID 143988580) is (2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide.
What is the SMILES notation for (2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide?
The canonical SMILES for (2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide is CCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)C1CCCCC1.
What is the InChIKey of (2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide?
The InChIKey is XSVNJDWMIUIDQB-URXFXBBRSA-N. The full InChI is InChI=1S/C26H38N6O3/c1-2-13-32(14-12-27)23(33)16-21(28)25(34)31-24(18-8-4-3-5-9-18)26(35)30-20-15-19-10-6-7-11-22(19)29-17-20/h6-7,10-11,15,17-18,21,24H,2-5,8-9,12-14,16,27-28H2,1H3,(H,30,35)(H,31,34)/t21-,24-/m0/s1.
What are the key properties of (2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide?
(2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide has a molecular weight of 482.63 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide is sourced from PubChem (CID 143988580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).