N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide

C31H40N5O4+ — CID 123648338

IUPACN-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide
SMILESCCCN(CCC)C(=O)C(=O)NCC(C)C(=O)NC(CCc1ccccc1)C(=O)Nc1c[nH+]c2ccccc2c1
InChIInChI=1S/C31H39N5O4/c1-4-17-36(18-5-2)31(40)30(39)33-20-22(3)28(37)35-27(16-15-23-11-7-6-8-12-23)29(38)34-25-19-24-13-9-10-14-26(24)32-21-25/h6-14,19,21-22,27H,4-5,15-18,20H2,1-3H3,(H,33,39)(H,34,38)(H,35,37)/p+1
InChIKeyINJOCLZHTMWNMW-UHFFFAOYSA-O
MW546.69 g/mol
LogP3.11
Rot. Bonds13

About N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide

N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide (PubChem CID 123648338) has the molecular formula C31H40N5O4+ and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide.

Molecular Properties

Compound NameN-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide
PubChem CID123648338
Molecular FormulaC31H40N5O4+
Molecular Weight546.69 g/mol
Exact Mass546.31
IUPAC NameN-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide
SMILESCCCN(CCC)C(=O)C(=O)NCC(C)C(=O)NC(CCc1ccccc1)C(=O)Nc1c[nH+]c2ccccc2c1
InChIInChI=1S/C31H39N5O4/c1-4-17-36(18-5-2)31(40)30(39)33-20-22(3)28(37)35-27(16-15-23-11-7-6-8-12-23)29(38)34-25-19-24-13-9-10-14-26(24)32-21-25/h6-14,19,21-22,27H,4-5,15-18,20H2,1-3H3,(H,33,39)(H,34,38)(H,35,37)/p+1
InChIKeyINJOCLZHTMWNMW-UHFFFAOYSA-O
XLogP3.11
TPSA121.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]pentanediamide;methane;tetrachloride
CID 161313385
(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 59868601
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride
CID 159812386
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride
CID 159812385
(2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide
CID 59367085
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
CID 10436564
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
(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-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-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide
CID 46834357
(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 10411698

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide?
The IUPAC name of N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide (CID 123648338) is N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide.
What is the SMILES notation for N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide?
The canonical SMILES for N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide is CCCN(CCC)C(=O)C(=O)NCC(C)C(=O)NC(CCc1ccccc1)C(=O)Nc1c[nH+]c2ccccc2c1.
What is the InChIKey of N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide?
The InChIKey is INJOCLZHTMWNMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H39N5O4/c1-4-17-36(18-5-2)31(40)30(39)33-20-22(3)28(37)35-27(16-15-23-11-7-6-8-12-23)29(38)34-25-19-24-13-9-10-14-26(24)32-21-25/h6-14,19,21-22,27H,4-5,15-18,20H2,1-3H3,(H,33,39)(H,34,38)(H,35,37)/p+1.
What are the key properties of N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide?
N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide has a molecular weight of 546.69 g/mol, XLogP of 3.11, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-oxo-3-[[1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]amino]propyl]-N',N'-dipropyloxamide is sourced from PubChem (CID 123648338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).