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

C30H34BrF3N6O6S — CID 166455321

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'-ethyl-5-oxohexanediamide
SMILESCCNC(=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/C30H34BrF3N6O6S/c1-2-35-26(44)20(41)6-5-18(36-27(45)23-24(31)39-29(47-23)30(32,33)34)25(43)37-19-4-3-7-40(28(19)46)13-21(42)38-22-16-9-14-8-15(11-16)12-17(22)10-14/h3-4,7,14-18,22H,2,5-6,8-13H2,1H3,(H,35,44)(H,36,45)(H,37,43)(H,38,42)/t14?,15?,16?,17?,18-,22?/m0/s1
InChIKeyGASZEUAJSLLHJY-LHHOIKMPSA-N
MW743.60 g/mol
LogP3.25
Rot. Bonds12

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'-ethyl-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'-ethyl-5-oxohexanediamide (PubChem CID 166455321) has the molecular formula C30H34BrF3N6O6S and a molecular weight of 743.60 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'-ethyl-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'-ethyl-5-oxohexanediamide
PubChem CID166455321
Molecular FormulaC30H34BrF3N6O6S
Molecular Weight743.60 g/mol
Exact Mass742.14
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'-ethyl-5-oxohexanediamide
SMILESCCNC(=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/C30H34BrF3N6O6S/c1-2-35-26(44)20(41)6-5-18(36-27(45)23-24(31)39-29(47-23)30(32,33)34)25(43)37-19-4-3-7-40(28(19)46)13-21(42)38-22-16-9-14-8-15(11-16)12-17(22)10-14/h3-4,7,14-18,22H,2,5-6,8-13H2,1H3,(H,35,44)(H,36,45)(H,37,43)(H,38,42)/t14?,15?,16?,17?,18-,22?/m0/s1
InChIKeyGASZEUAJSLLHJY-LHHOIKMPSA-N
XLogP3.25
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.60
LogP ≤ 53.25
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'-ethyl-5-oxohexanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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'-ethyl-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'-ethyl-5-oxohexanediamide (CID 166455321) 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'-ethyl-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'-ethyl-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'-ethyl-5-oxohexanediamide is CCNC(=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'-ethyl-5-oxohexanediamide?
The InChIKey is GASZEUAJSLLHJY-LHHOIKMPSA-N. The full InChI is InChI=1S/C30H34BrF3N6O6S/c1-2-35-26(44)20(41)6-5-18(36-27(45)23-24(31)39-29(47-23)30(32,33)34)25(43)37-19-4-3-7-40(28(19)46)13-21(42)38-22-16-9-14-8-15(11-16)12-17(22)10-14/h3-4,7,14-18,22H,2,5-6,8-13H2,1H3,(H,35,44)(H,36,45)(H,37,43)(H,38,42)/t14?,15?,16?,17?,18-,22?/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'-ethyl-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'-ethyl-5-oxohexanediamide has a molecular weight of 743.60 g/mol, XLogP of 3.25, 12 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'-ethyl-5-oxohexanediamide is sourced from PubChem (CID 166455321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).