(5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide

C30H37F3N6O6S — CID 166455512

IUPAC(5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC2CC3CC[C@]2(C)C3(C)C)c1=O
InChIInChI=1S/C30H37F3N6O6S/c1-15-22(46-27(35-15)30(31,32)33)25(44)36-17(8-9-19(40)24(43)34-5)23(42)37-18-7-6-12-39(26(18)45)14-21(41)38-20-13-16-10-11-29(20,4)28(16,2)3/h6-7,12,16-17,20H,8-11,13-14H2,1-5H3,(H,34,43)(H,36,44)(H,37,42)(H,38,41)/t16?,17-,20?,29-/m0/s1
InChIKeyQBTQXOFTBRJYBZ-HSTHGHQGSA-N
MW666.72 g/mol
LogP2.80
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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide (PubChem CID 166455512) has the molecular formula C30H37F3N6O6S and a molecular weight of 666.72 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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide
PubChem CID166455512
Molecular FormulaC30H37F3N6O6S
Molecular Weight666.72 g/mol
Exact Mass666.24
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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC2CC3CC[C@]2(C)C3(C)C)c1=O
InChIInChI=1S/C30H37F3N6O6S/c1-15-22(46-27(35-15)30(31,32)33)25(44)36-17(8-9-19(40)24(43)34-5)23(42)37-18-7-6-12-39(26(18)45)14-21(41)38-20-13-16-10-11-29(20,4)28(16,2)3/h6-7,12,16-17,20H,8-11,13-14H2,1-5H3,(H,34,43)(H,36,44)(H,37,42)(H,38,41)/t16?,17-,20?,29-/m0/s1
InChIKeyQBTQXOFTBRJYBZ-HSTHGHQGSA-N
XLogP2.80
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.72
LogP ≤ 52.80
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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide (CID 166455512) is (5S)-N-methyl-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]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)NC2CC3CC[C@]2(C)C3(C)C)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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide?
The InChIKey is QBTQXOFTBRJYBZ-HSTHGHQGSA-N. The full InChI is InChI=1S/C30H37F3N6O6S/c1-15-22(46-27(35-15)30(31,32)33)25(44)36-17(8-9-19(40)24(43)34-5)23(42)37-18-7-6-12-39(26(18)45)14-21(41)38-20-13-16-10-11-29(20,4)28(16,2)3/h6-7,12,16-17,20H,8-11,13-14H2,1-5H3,(H,34,43)(H,36,44)(H,37,42)(H,38,41)/t16?,17-,20?,29-/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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide has a molecular weight of 666.72 g/mol, XLogP of 2.80, 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-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide is sourced from PubChem (CID 166455512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).