(5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide

C29H33F3N6O6S — CID 166455668

IUPAC(5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)C2C4)c1=O
InChIInChI=1S/C29H33F3N6O6S/c1-13-23(45-28(34-13)29(30,31)32)26(43)35-18(5-6-20(39)25(42)33-2)24(41)36-19-4-3-7-38(27(19)44)12-21(40)37-22-16-9-14-8-15(11-16)17(22)10-14/h3-4,7,14-18,22H,5-6,8-12H2,1-2H3,(H,33,42)(H,35,43)(H,36,41)(H,37,40)/t14?,15?,16?,17?,18-,22?/m0/s1
InChIKeySQAXTDJTXNEJPJ-LHHOIKMPSA-N
MW650.68 g/mol
LogP2.02
Rot. Bonds11

About (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide

(5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide (PubChem CID 166455668) has the molecular formula C29H33F3N6O6S and a molecular weight of 650.68 g/mol. Its IUPAC name is (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide.

Molecular Properties

Compound Name(5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide
PubChem CID166455668
Molecular FormulaC29H33F3N6O6S
Molecular Weight650.68 g/mol
Exact Mass650.21
IUPAC Name(5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)C2C4)c1=O
InChIInChI=1S/C29H33F3N6O6S/c1-13-23(45-28(34-13)29(30,31)32)26(43)35-18(5-6-20(39)25(42)33-2)24(41)36-19-4-3-7-38(27(19)44)12-21(40)37-22-16-9-14-8-15(11-16)17(22)10-14/h3-4,7,14-18,22H,5-6,8-12H2,1-2H3,(H,33,42)(H,35,43)(H,36,41)(H,37,40)/t14?,15?,16?,17?,18-,22?/m0/s1
InChIKeySQAXTDJTXNEJPJ-LHHOIKMPSA-N
XLogP2.02
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.68
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide?
The IUPAC name of (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide (CID 166455668) is (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide.
What is the SMILES notation for (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide?
The canonical SMILES for (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)C2C4)c1=O.
What is the InChIKey of (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide?
The InChIKey is SQAXTDJTXNEJPJ-LHHOIKMPSA-N. The full InChI is InChI=1S/C29H33F3N6O6S/c1-13-23(45-28(34-13)29(30,31)32)26(43)35-18(5-6-20(39)25(42)33-2)24(41)36-19-4-3-7-38(27(19)44)12-21(40)37-22-16-9-14-8-15(11-16)17(22)10-14/h3-4,7,14-18,22H,5-6,8-12H2,1-2H3,(H,33,42)(H,35,43)(H,36,41)(H,37,40)/t14?,15?,16?,17?,18-,22?/m0/s1.
What are the key properties of (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide?
(5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide has a molecular weight of 650.68 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide is sourced from PubChem (CID 166455668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).