(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide

C28H34F3N7O4 — CID 59366856

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
SMILESNCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F3N7O4/c29-28(30,31)19-5-3-17(4-6-19)25(40)24(27(42)36-20-7-9-22-18(16-20)2-1-13-35-22)37-26(41)21(34)8-10-23(39)38(14-11-32)15-12-33/h1-7,9,13,16,21,24-25,40H,8,10-12,14-15,32-34H2,(H,36,42)(H,37,41)/t21-,24-,25+/m0/s1
InChIKeyCZRLNFSMUXBDOO-GVXSCFBNSA-N
MW589.62 g/mol
LogP1.26
Rot. Bonds13

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (PubChem CID 59366856) 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-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
PubChem CID59366856
Molecular FormulaC28H34F3N7O4
Molecular Weight589.62 g/mol
Exact Mass589.26
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
SMILESNCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F3N7O4/c29-28(30,31)19-5-3-17(4-6-19)25(40)24(27(42)36-20-7-9-22-18(16-20)2-1-13-35-22)37-26(41)21(34)8-10-23(39)38(14-11-32)15-12-33/h1-7,9,13,16,21,24-25,40H,8,10-12,14-15,32-34H2,(H,36,42)(H,37,41)/t21-,24-,25+/m0/s1
InChIKeyCZRLNFSMUXBDOO-GVXSCFBNSA-N
XLogP1.26
TPSA189.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (CID 59366856) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
The InChIKey is CZRLNFSMUXBDOO-GVXSCFBNSA-N. The full InChI is InChI=1S/C28H34F3N7O4/c29-28(30,31)19-5-3-17(4-6-19)25(40)24(27(42)36-20-7-9-22-18(16-20)2-1-13-35-22)37-26(41)21(34)8-10-23(39)38(14-11-32)15-12-33/h1-7,9,13,16,21,24-25,40H,8,10-12,14-15,32-34H2,(H,36,42)(H,37,41)/t21-,24-,25+/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide has a molecular weight of 589.62 g/mol, XLogP of 1.26, 13 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-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is sourced from PubChem (CID 59366856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).