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

C29H32BrF3N6O6S — CID 166455697

IUPAC(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1Br)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C29H32BrF3N6O6S/c1-34-25(43)19(40)5-4-17(35-26(44)22-23(30)38-28(46-22)29(31,32)33)24(42)36-18-3-2-6-39(27(18)45)12-20(41)37-21-15-8-13-7-14(10-15)11-16(21)9-13/h2-3,6,13-17,21H,4-5,7-12H2,1H3,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t13?,14?,15?,16?,17-,21?/m0/s1
InChIKeyRZSORTYYOZQJTO-KNVKKHEKSA-N
MW729.58 g/mol
LogP2.86
Rot. Bonds11

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

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide (PubChem CID 166455697) has the molecular formula C29H32BrF3N6O6S and a molecular weight of 729.58 g/mol. Its IUPAC name is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide
PubChem CID166455697
Molecular FormulaC29H32BrF3N6O6S
Molecular Weight729.58 g/mol
Exact Mass728.12
IUPAC Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1Br)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C29H32BrF3N6O6S/c1-34-25(43)19(40)5-4-17(35-26(44)22-23(30)38-28(46-22)29(31,32)33)24(42)36-18-3-2-6-39(27(18)45)12-20(41)37-21-15-8-13-7-14(10-15)11-16(21)9-13/h2-3,6,13-17,21H,4-5,7-12H2,1H3,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t13?,14?,15?,16?,17-,21?/m0/s1
InChIKeyRZSORTYYOZQJTO-KNVKKHEKSA-N
XLogP2.86
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.58
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide?
The IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide (CID 166455697) is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide.
What is the SMILES notation for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide?
The canonical SMILES for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1Br)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.
What is the InChIKey of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide?
The InChIKey is RZSORTYYOZQJTO-KNVKKHEKSA-N. The full InChI is InChI=1S/C29H32BrF3N6O6S/c1-34-25(43)19(40)5-4-17(35-26(44)22-23(30)38-28(46-22)29(31,32)33)24(42)36-18-3-2-6-39(27(18)45)12-20(41)37-21-15-8-13-7-14(10-15)11-16(21)9-13/h2-3,6,13-17,21H,4-5,7-12H2,1H3,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t13?,14?,15?,16?,17-,21?/m0/s1.
What are the key properties of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide?
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide has a molecular weight of 729.58 g/mol, XLogP of 2.86, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-N'-methyl-5-oxohexanediamide is sourced from PubChem (CID 166455697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).