(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide

C28H34F3N7O3 — CID 25125204

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C28H34F3N7O3/c29-28(30,31)20-6-3-18(4-7-20)5-9-24(27(41)36-21-8-10-23-19(16-21)2-1-13-35-23)37-26(40)22(34)17-25(39)38(14-11-32)15-12-33/h1-4,6-8,10,13,16,22,24H,5,9,11-12,14-15,17,32-34H2,(H,36,41)(H,37,40)/t22-,24+/m0/s1
InChIKeyXVXAOOXGHQYIEX-LADGPHEKSA-N
MW573.62 g/mol
LogP1.77
Rot. Bonds13

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide (PubChem CID 25125204) has the molecular formula C28H34F3N7O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide
PubChem CID25125204
Molecular FormulaC28H34F3N7O3
Molecular Weight573.62 g/mol
Exact Mass573.27
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C28H34F3N7O3/c29-28(30,31)20-6-3-18(4-7-20)5-9-24(27(41)36-21-8-10-23-19(16-21)2-1-13-35-23)37-26(40)22(34)17-25(39)38(14-11-32)15-12-33/h1-4,6-8,10,13,16,22,24H,5,9,11-12,14-15,17,32-34H2,(H,36,41)(H,37,40)/t22-,24+/m0/s1
InChIKeyXVXAOOXGHQYIEX-LADGPHEKSA-N
XLogP1.77
TPSA169.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide (CID 25125204) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide?
The InChIKey is XVXAOOXGHQYIEX-LADGPHEKSA-N. The full InChI is InChI=1S/C28H34F3N7O3/c29-28(30,31)20-6-3-18(4-7-20)5-9-24(27(41)36-21-8-10-23-19(16-21)2-1-13-35-23)37-26(40)22(34)17-25(39)38(14-11-32)15-12-33/h1-4,6-8,10,13,16,22,24H,5,9,11-12,14-15,17,32-34H2,(H,36,41)(H,37,40)/t22-,24+/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide has a molecular weight of 573.62 g/mol, XLogP of 1.77, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide is sourced from PubChem (CID 25125204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).