(5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

C29H34BrF3N6O6S — CID 166455619

IUPAC(5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1Br)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O
InChIInChI=1S/C29H34BrF3N6O6S/c1-14-11-15-5-3-6-16(12-15)21(14)37-20(41)13-39-10-4-7-18(27(39)45)36-24(42)17(8-9-19(40)25(43)34-2)35-26(44)22-23(30)38-28(46-22)29(31,32)33/h4,7,10,14-17,21H,3,5-6,8-9,11-13H2,1-2H3,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t14?,15?,16?,17-,21?/m0/s1
InChIKeyAGECILFJIIBSQK-HQHQJUQOSA-N
MW731.59 g/mol
LogP3.25
Rot. Bonds11

About (5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

(5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (PubChem CID 166455619) has the molecular formula C29H34BrF3N6O6S and a molecular weight of 731.59 g/mol. Its IUPAC name is (5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.

Molecular Properties

Compound Name(5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
PubChem CID166455619
Molecular FormulaC29H34BrF3N6O6S
Molecular Weight731.59 g/mol
Exact Mass730.14
IUPAC Name(5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1Br)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O
InChIInChI=1S/C29H34BrF3N6O6S/c1-14-11-15-5-3-6-16(12-15)21(14)37-20(41)13-39-10-4-7-18(27(39)45)36-24(42)17(8-9-19(40)25(43)34-2)35-26(44)22-23(30)38-28(46-22)29(31,32)33/h4,7,10,14-17,21H,3,5-6,8-9,11-13H2,1-2H3,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t14?,15?,16?,17-,21?/m0/s1
InChIKeyAGECILFJIIBSQK-HQHQJUQOSA-N
XLogP3.25
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.59
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The IUPAC name of (5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (CID 166455619) is (5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.
What is the SMILES notation for (5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The canonical SMILES for (5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1Br)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O.
What is the InChIKey of (5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The InChIKey is AGECILFJIIBSQK-HQHQJUQOSA-N. The full InChI is InChI=1S/C29H34BrF3N6O6S/c1-14-11-15-5-3-6-16(12-15)21(14)37-20(41)13-39-10-4-7-18(27(39)45)36-24(42)17(8-9-19(40)25(43)34-2)35-26(44)22-23(30)38-28(46-22)29(31,32)33/h4,7,10,14-17,21H,3,5-6,8-9,11-13H2,1-2H3,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t14?,15?,16?,17-,21?/m0/s1.
What are the key properties of (5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
(5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide has a molecular weight of 731.59 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is sourced from PubChem (CID 166455619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).