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

C30H36F3N7O5 — CID 70890715

IUPAC(2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](NC(=O)CCO)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C30H36F3N7O5/c31-30(32,33)21-7-5-19(6-8-21)15-24(28(44)37-22-16-20-3-1-2-4-23(20)36-18-22)39-29(45)25(38-26(42)9-14-41)17-27(43)40(12-10-34)13-11-35/h1-8,16,18,24-25,41H,9-15,17,34-35H2,(H,37,44)(H,38,42)(H,39,45)/t24-,25-/m0/s1
InChIKeyXZODUJAFMLZZBM-DQEYMECFSA-N
MW631.66 g/mol
LogP0.92
Rot. Bonds15

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

(2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (PubChem CID 70890715) has the molecular formula C30H36F3N7O5 and a molecular weight of 631.66 g/mol. Its IUPAC name is (2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
PubChem CID70890715
Molecular FormulaC30H36F3N7O5
Molecular Weight631.66 g/mol
Exact Mass631.27
IUPAC Name(2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](NC(=O)CCO)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C30H36F3N7O5/c31-30(32,33)21-7-5-19(6-8-21)15-24(28(44)37-22-16-20-3-1-2-4-23(20)36-18-22)39-29(45)25(38-26(42)9-14-41)17-27(43)40(12-10-34)13-11-35/h1-8,16,18,24-25,41H,9-15,17,34-35H2,(H,37,44)(H,38,42)(H,39,45)/t24-,25-/m0/s1
InChIKeyXZODUJAFMLZZBM-DQEYMECFSA-N
XLogP0.92
TPSA192.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 50.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
The IUPAC name of (2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (CID 70890715) is (2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.
What is the SMILES notation for (2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
The canonical SMILES for (2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](NC(=O)CCO)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
The InChIKey is XZODUJAFMLZZBM-DQEYMECFSA-N. The full InChI is InChI=1S/C30H36F3N7O5/c31-30(32,33)21-7-5-19(6-8-21)15-24(28(44)37-22-16-20-3-1-2-4-23(20)36-18-22)39-29(45)25(38-26(42)9-14-41)17-27(43)40(12-10-34)13-11-35/h1-8,16,18,24-25,41H,9-15,17,34-35H2,(H,37,44)(H,38,42)(H,39,45)/t24-,25-/m0/s1.
What are the key properties of (2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
(2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide has a molecular weight of 631.66 g/mol, XLogP of 0.92, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N',N'-bis(2-aminoethyl)-2-(3-hydroxypropanoylamino)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is sourced from PubChem (CID 70890715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).