(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide

C28H34F3N7O4 — CID 59367059

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide
SMILESCC(O)(c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C28H34F3N7O4/c1-27(42,18-6-8-19(9-7-18)28(29,30)31)24(26(41)36-20-14-17-4-2-3-5-22(17)35-16-20)37-25(40)21(34)15-23(39)38(12-10-32)13-11-33/h2-9,14,16,21,24,42H,10-13,15,32-34H2,1H3,(H,36,41)(H,37,40)/t21-,24+,27?/m0/s1
InChIKeyNBTVVKSQEMPLTN-OSEULSFCSA-N
MW589.62 g/mol
LogP1.05
Rot. Bonds12

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide (PubChem CID 59367059) has the molecular formula C28H34F3N7O4 and a molecular weight of 589.62 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide
PubChem CID59367059
Molecular FormulaC28H34F3N7O4
Molecular Weight589.62 g/mol
Exact Mass589.26
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide
SMILESCC(O)(c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C28H34F3N7O4/c1-27(42,18-6-8-19(9-7-18)28(29,30)31)24(26(41)36-20-14-17-4-2-3-5-22(17)35-16-20)37-25(40)21(34)15-23(39)38(12-10-32)13-11-33/h2-9,14,16,21,24,42H,10-13,15,32-34H2,1H3,(H,36,41)(H,37,40)/t21-,24+,27?/m0/s1
InChIKeyNBTVVKSQEMPLTN-OSEULSFCSA-N
XLogP1.05
TPSA189.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 51.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide (CID 59367059) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide is CC(O)(c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide?
The InChIKey is NBTVVKSQEMPLTN-OSEULSFCSA-N. The full InChI is InChI=1S/C28H34F3N7O4/c1-27(42,18-6-8-19(9-7-18)28(29,30)31)24(26(41)36-20-14-17-4-2-3-5-22(17)35-16-20)37-25(40)21(34)15-23(39)38(12-10-32)13-11-33/h2-9,14,16,21,24,42H,10-13,15,32-34H2,1H3,(H,36,41)(H,37,40)/t21-,24+,27?/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide has a molecular weight of 589.62 g/mol, XLogP of 1.05, 12 rotatable bonds, 6 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-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide is sourced from PubChem (CID 59367059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).