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

C27H32F3N7O4 — CID 46223003

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32F3N7O4/c28-27(29,30)18-7-5-16(6-8-18)24(39)23(26(41)35-19-13-17-3-1-2-4-21(17)34-15-19)36-25(40)20(33)14-22(38)37(11-9-31)12-10-32/h1-8,13,15,20,23-24,39H,9-12,14,31-33H2,(H,35,41)(H,36,40)/t20-,23-,24?/m0/s1
InChIKeyRJGNEXATAXASOT-AEPCKBASSA-N
MW575.59 g/mol
LogP0.87
Rot. Bonds12

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

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (PubChem CID 46223003) has the molecular formula C27H32F3N7O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
PubChem CID46223003
Molecular FormulaC27H32F3N7O4
Molecular Weight575.59 g/mol
Exact Mass575.25
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32F3N7O4/c28-27(29,30)18-7-5-16(6-8-18)24(39)23(26(41)35-19-13-17-3-1-2-4-21(17)34-15-19)36-25(40)20(33)14-22(38)37(11-9-31)12-10-32/h1-8,13,15,20,23-24,39H,9-12,14,31-33H2,(H,35,41)(H,36,40)/t20-,23-,24?/m0/s1
InChIKeyRJGNEXATAXASOT-AEPCKBASSA-N
XLogP0.87
TPSA189.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 50.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-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)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (CID 46223003) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
The InChIKey is RJGNEXATAXASOT-AEPCKBASSA-N. The full InChI is InChI=1S/C27H32F3N7O4/c28-27(29,30)18-7-5-16(6-8-18)24(39)23(26(41)35-19-13-17-3-1-2-4-21(17)34-15-19)36-25(40)20(33)14-22(38)37(11-9-31)12-10-32/h1-8,13,15,20,23-24,39H,9-12,14,31-33H2,(H,35,41)(H,36,40)/t20-,23-,24?/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide has a molecular weight of 575.59 g/mol, XLogP of 0.87, 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)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is sourced from PubChem (CID 46223003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).