(5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide

C33H44F3N7O6 — CID 170188272

IUPAC(5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC(CC)CC(C2)CC(C)(C(F)(F)F)C3)c1=O
InChIInChI=1S/C33H44F3N7O6/c1-5-20-12-21-13-31(3,33(34,35)36)18-32(14-20,15-21)41-26(45)17-43-11-7-8-23(30(43)49)40-27(46)22(9-10-25(44)29(48)38-6-2)39-28(47)24-16-37-19-42(24)4/h7-8,11,16,19-22H,5-6,9-10,12-15,17-18H2,1-4H3,(H,38,48)(H,39,47)(H,40,46)(H,41,45)/t20?,21?,22-,31?,32?/m0/s1
InChIKeyJICPWKKIINISLJ-FNMWDHHVSA-N
MW691.75 g/mol
LogP2.85
Rot. Bonds13

About (5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide

(5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide (PubChem CID 170188272) has the molecular formula C33H44F3N7O6 and a molecular weight of 691.75 g/mol. Its IUPAC name is (5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide.

Molecular Properties

Compound Name(5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide
PubChem CID170188272
Molecular FormulaC33H44F3N7O6
Molecular Weight691.75 g/mol
Exact Mass691.33
IUPAC Name(5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC(CC)CC(C2)CC(C)(C(F)(F)F)C3)c1=O
InChIInChI=1S/C33H44F3N7O6/c1-5-20-12-21-13-31(3,33(34,35)36)18-32(14-20,15-21)41-26(45)17-43-11-7-8-23(30(43)49)40-27(46)22(9-10-25(44)29(48)38-6-2)39-28(47)24-16-37-19-42(24)4/h7-8,11,16,19-22H,5-6,9-10,12-15,17-18H2,1-4H3,(H,38,48)(H,39,47)(H,40,46)(H,41,45)/t20?,21?,22-,31?,32?/m0/s1
InChIKeyJICPWKKIINISLJ-FNMWDHHVSA-N
XLogP2.85
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.75
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide?
The IUPAC name of (5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide (CID 170188272) is (5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide.
What is the SMILES notation for (5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide?
The canonical SMILES for (5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC(CC)CC(C2)CC(C)(C(F)(F)F)C3)c1=O.
What is the InChIKey of (5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide?
The InChIKey is JICPWKKIINISLJ-FNMWDHHVSA-N. The full InChI is InChI=1S/C33H44F3N7O6/c1-5-20-12-21-13-31(3,33(34,35)36)18-32(14-20,15-21)41-26(45)17-43-11-7-8-23(30(43)49)40-27(46)22(9-10-25(44)29(48)38-6-2)39-28(47)24-16-37-19-42(24)4/h7-8,11,16,19-22H,5-6,9-10,12-15,17-18H2,1-4H3,(H,38,48)(H,39,47)(H,40,46)(H,41,45)/t20?,21?,22-,31?,32?/m0/s1.
What are the key properties of (5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide?
(5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide has a molecular weight of 691.75 g/mol, XLogP of 2.85, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-ethyl-N'-[1-[2-[[7-ethyl-3-methyl-3-(trifluoromethyl)-1-bicyclo[3.3.1]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide is sourced from PubChem (CID 170188272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).