(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide

C26H40N8O3 — CID 59367048

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide
SMILESNCCN(CCN)C(=O)CC[C@H](N)C(=O)NC(CN1CCCCC1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C26H40N8O3/c27-10-14-34(15-11-28)24(35)9-8-21(29)25(36)32-23(18-33-12-4-1-5-13-33)26(37)31-20-16-19-6-2-3-7-22(19)30-17-20/h2-3,6-7,16-17,21,23H,1,4-5,8-15,18,27-29H2,(H,31,37)(H,32,36)/t21-,23?/m0/s1
InChIKeyULBKSTJPRQABHZ-BBQAJUCSSA-N
MW512.66 g/mol
LogP-0.00
Rot. Bonds13

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide (PubChem CID 59367048) has the molecular formula C26H40N8O3 and a molecular weight of 512.66 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide
PubChem CID59367048
Molecular FormulaC26H40N8O3
Molecular Weight512.66 g/mol
Exact Mass512.32
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide
SMILESNCCN(CCN)C(=O)CC[C@H](N)C(=O)NC(CN1CCCCC1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C26H40N8O3/c27-10-14-34(15-11-28)24(35)9-8-21(29)25(36)32-23(18-33-12-4-1-5-13-33)26(37)31-20-16-19-6-2-3-7-22(19)30-17-20/h2-3,6-7,16-17,21,23H,1,4-5,8-15,18,27-29H2,(H,31,37)(H,32,36)/t21-,23?/m0/s1
InChIKeyULBKSTJPRQABHZ-BBQAJUCSSA-N
XLogP-0.00
TPSA172.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(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-(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-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 59366795
(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
2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene
CID 143988262
(2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide
CID 143988580
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
(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-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide
CID 59367086
(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(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide?
The IUPAC name of (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) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide is NCCN(CCN)C(=O)CC[C@H](N)C(=O)NC(CN1CCCCC1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide?
The InChIKey is ULBKSTJPRQABHZ-BBQAJUCSSA-N. The full InChI is InChI=1S/C26H40N8O3/c27-10-14-34(15-11-28)24(35)9-8-21(29)25(36)32-23(18-33-12-4-1-5-13-33)26(37)31-20-16-19-6-2-3-7-22(19)30-17-20/h2-3,6-7,16-17,21,23H,1,4-5,8-15,18,27-29H2,(H,31,37)(H,32,36)/t21-,23?/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide has a molecular weight of 512.66 g/mol, XLogP of -0.00, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide is sourced from PubChem (CID 59367048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).