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

C29H33F3N6O6S — CID 166455636

IUPAC(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide
SMILESCc1nc(C(F)(F)F)sc1C(=O)N[C@@H](CCC(=O)C(N)=O)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C29H33F3N6O6S/c1-13-23(45-28(34-13)29(30,31)32)26(43)35-18(4-5-20(39)24(33)41)25(42)36-19-3-2-6-38(27(19)44)12-21(40)37-22-16-8-14-7-15(10-16)11-17(22)9-14/h2-3,6,14-18,22H,4-5,7-12H2,1H3,(H2,33,41)(H,35,43)(H,36,42)(H,37,40)/t14?,15?,16?,17?,18-,22?/m0/s1
InChIKeyWNJXKJPPENBZLV-LHHOIKMPSA-N
MW650.68 g/mol
LogP2.14
Rot. Bonds11

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

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide (PubChem CID 166455636) has the molecular formula C29H33F3N6O6S and a molecular weight of 650.68 g/mol. Its IUPAC name is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide
PubChem CID166455636
Molecular FormulaC29H33F3N6O6S
Molecular Weight650.68 g/mol
Exact Mass650.21
IUPAC Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide
SMILESCc1nc(C(F)(F)F)sc1C(=O)N[C@@H](CCC(=O)C(N)=O)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C29H33F3N6O6S/c1-13-23(45-28(34-13)29(30,31)32)26(43)35-18(4-5-20(39)24(33)41)25(42)36-19-3-2-6-38(27(19)44)12-21(40)37-22-16-8-14-7-15(10-16)11-17(22)9-14/h2-3,6,14-18,22H,4-5,7-12H2,1H3,(H2,33,41)(H,35,43)(H,36,42)(H,37,40)/t14?,15?,16?,17?,18-,22?/m0/s1
InChIKeyWNJXKJPPENBZLV-LHHOIKMPSA-N
XLogP2.14
TPSA182.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.68
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?
The IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide (CID 166455636) is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide.
What is the SMILES notation for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?
The canonical SMILES for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide is Cc1nc(C(F)(F)F)sc1C(=O)N[C@@H](CCC(=O)C(N)=O)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-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?
The InChIKey is WNJXKJPPENBZLV-LHHOIKMPSA-N. The full InChI is InChI=1S/C29H33F3N6O6S/c1-13-23(45-28(34-13)29(30,31)32)26(43)35-18(4-5-20(39)24(33)41)25(42)36-19-3-2-6-38(27(19)44)12-21(40)37-22-16-8-14-7-15(10-16)11-17(22)9-14/h2-3,6,14-18,22H,4-5,7-12H2,1H3,(H2,33,41)(H,35,43)(H,36,42)(H,37,40)/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-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide has a molecular weight of 650.68 g/mol, XLogP of 2.14, 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-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide is sourced from PubChem (CID 166455636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).