2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide

C31H39F3N8O5 — CID 90955939

IUPAC2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
SMILESNCCN(CCN)CC(=O)CC(NC(=O)C(N)CO)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C31H39F3N8O5/c32-31(33,34)21-7-5-19(6-8-21)13-26(29(46)39-22-14-20-3-1-2-4-25(20)38-16-22)41-30(47)27(40-28(45)24(37)18-43)15-23(44)17-42(11-9-35)12-10-36/h1-8,14,16,24,26-27,43H,9-13,15,17-18,35-37H2,(H,39,46)(H,40,45)(H,41,47)
InChIKeyXOVVPLTXJBTHFB-UHFFFAOYSA-N
MW660.70 g/mol
LogP-0.10
Rot. Bonds17

About 2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide

2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide (PubChem CID 90955939) has the molecular formula C31H39F3N8O5 and a molecular weight of 660.70 g/mol. Its IUPAC name is 2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide.

Molecular Properties

Compound Name2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
PubChem CID90955939
Molecular FormulaC31H39F3N8O5
Molecular Weight660.70 g/mol
Exact Mass660.30
IUPAC Name2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
SMILESNCCN(CCN)CC(=O)CC(NC(=O)C(N)CO)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C31H39F3N8O5/c32-31(33,34)21-7-5-19(6-8-21)13-26(29(46)39-22-14-20-3-1-2-4-25(20)38-16-22)41-30(47)27(40-28(45)24(37)18-43)15-23(44)17-42(11-9-35)12-10-36/h1-8,14,16,24,26-27,43H,9-13,15,17-18,35-37H2,(H,39,46)(H,40,45)(H,41,47)
InChIKeyXOVVPLTXJBTHFB-UHFFFAOYSA-N
XLogP-0.10
TPSA218.79 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.70
LogP ≤ 5-0.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide with MolForge

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Related Compounds

(2S)-8-oxo-2-[3-(piperidin-1-yl)propanamido]-N-(quinolin-3-yl)nonanamide
CID 25023792
(2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 118234339
3-[[4-[3,3,3-Trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid
CID 71243817
(2R)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 9953870
(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 11663540
(2R)-2,5-diamino-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 44373446
(2S)-2,5-diamino-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 44373487
(2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-N-quinolin-3-ylpentanamide
CID 478271
(2R,4S)-4-amino-1-(2-aminoacetyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 44355974
(2R)-2,5-diamino-N-[2-(4-methylphenyl)ethyl]-N-[3-oxo-3-(quinolin-3-ylamino)propyl]pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 44377859
(2R)-2,5-diamino-N-[3-oxo-3-(quinolin-3-ylamino)propyl]-N-(2-phenylethyl)pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 44377981
(2R)-2-[[(3R)-3,6-diamino-2-hydroxyhexyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;bis(2,2,2-trifluoroacetic acid)
CID 44378162

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
The IUPAC name of 2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide (CID 90955939) is 2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide.
What is the SMILES notation for 2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
The canonical SMILES for 2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide is NCCN(CCN)CC(=O)CC(NC(=O)C(N)CO)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of 2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
The InChIKey is XOVVPLTXJBTHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O5/c32-31(33,34)21-7-5-19(6-8-21)13-26(29(46)39-22-14-20-3-1-2-4-25(20)38-16-22)41-30(47)27(40-28(45)24(37)18-43)15-23(44)17-42(11-9-35)12-10-36/h1-8,14,16,24,26-27,43H,9-13,15,17-18,35-37H2,(H,39,46)(H,40,45)(H,41,47).
What are the key properties of 2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide has a molecular weight of 660.70 g/mol, XLogP of -0.10, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-hydroxypropanoyl)amino]-5-[bis(2-aminoethyl)amino]-4-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide is sourced from PubChem (CID 90955939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).