(2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide

C36H52F3N7O4Si — CID 59366692

IUPAC(2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide
SMILESCNCCN(CCNC)C(=O)C[C@H](NC)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H52F3N7O4Si/c1-35(2,3)51(7,8)50-32(24-11-13-26(14-12-24)36(37,38)39)31(34(49)44-27-15-16-28-25(22-27)10-9-17-43-28)45-33(48)29(42-6)23-30(47)46(20-18-40-4)21-19-41-5/h9-17,22,29,31-32,40-42H,18-21,23H2,1-8H3,(H,44,49)(H,45,48)/t29-,31-,32+/m0/s1
InChIKeyKCGMTVNZENJLEG-RUHGTMQNSA-N
MW731.94 g/mol
LogP4.69
Rot. Bonds17

About (2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide

(2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide (PubChem CID 59366692) has the molecular formula C36H52F3N7O4Si and a molecular weight of 731.94 g/mol. Its IUPAC name is (2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide
PubChem CID59366692
Molecular FormulaC36H52F3N7O4Si
Molecular Weight731.94 g/mol
Exact Mass731.38
IUPAC Name(2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide
SMILESCNCCN(CCNC)C(=O)C[C@H](NC)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H52F3N7O4Si/c1-35(2,3)51(7,8)50-32(24-11-13-26(14-12-24)36(37,38)39)31(34(49)44-27-15-16-28-25(22-27)10-9-17-43-28)45-33(48)29(42-6)23-30(47)46(20-18-40-4)21-19-41-5/h9-17,22,29,31-32,40-42H,18-21,23H2,1-8H3,(H,44,49)(H,45,48)/t29-,31-,32+/m0/s1
InChIKeyKCGMTVNZENJLEG-RUHGTMQNSA-N
XLogP4.69
TPSA136.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.94
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide?
The IUPAC name of (2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide (CID 59366692) is (2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide.
What is the SMILES notation for (2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide?
The canonical SMILES for (2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide is CNCCN(CCNC)C(=O)C[C@H](NC)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide?
The InChIKey is KCGMTVNZENJLEG-RUHGTMQNSA-N. The full InChI is InChI=1S/C36H52F3N7O4Si/c1-35(2,3)51(7,8)50-32(24-11-13-26(14-12-24)36(37,38)39)31(34(49)44-27-15-16-28-25(22-27)10-9-17-43-28)45-33(48)29(42-6)23-30(47)46(20-18-40-4)21-19-41-5/h9-17,22,29,31-32,40-42H,18-21,23H2,1-8H3,(H,44,49)(H,45,48)/t29-,31-,32+/m0/s1.
What are the key properties of (2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide?
(2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide has a molecular weight of 731.94 g/mol, XLogP of 4.69, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(methylamino)-N',N'-bis[2-(methylamino)ethyl]butanediamide is sourced from PubChem (CID 59366692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).