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

C31H42FN7O6 — CID 168932418

IUPAC(5S)-N-ethyl-N'-[1-[2-[(3-fluoro-3,7-dimethyl-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(C)CC(CC(C)(F)C2)C3)c1=O
InChIInChI=1S/C31H42FN7O6/c1-5-34-28(44)24(40)9-8-21(35-27(43)23-15-33-18-38(23)4)26(42)36-22-7-6-10-39(29(22)45)16-25(41)37-31-12-19(2)11-20(14-31)13-30(3,32)17-31/h6-7,10,15,18-21H,5,8-9,11-14,16-17H2,1-4H3,(H,34,44)(H,35,43)(H,36,42)(H,37,41)/t19?,20?,21-,30?,31?/m0/s1
InChIKeyJJWWEXIJDVXOIW-RUEUAGGFSA-N
MW627.72 g/mol
LogP1.62
Rot. Bonds12

About (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-3,7-dimethyl-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-[(3-fluoro-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide (PubChem CID 168932418) has the molecular formula C31H42FN7O6 and a molecular weight of 627.72 g/mol. Its IUPAC name is (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-3,7-dimethyl-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-[(3-fluoro-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide
PubChem CID168932418
Molecular FormulaC31H42FN7O6
Molecular Weight627.72 g/mol
Exact Mass627.32
IUPAC Name(5S)-N-ethyl-N'-[1-[2-[(3-fluoro-3,7-dimethyl-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(C)CC(CC(C)(F)C2)C3)c1=O
InChIInChI=1S/C31H42FN7O6/c1-5-34-28(44)24(40)9-8-21(35-27(43)23-15-33-18-38(23)4)26(42)36-22-7-6-10-39(29(22)45)16-25(41)37-31-12-19(2)11-20(14-31)13-30(3,32)17-31/h6-7,10,15,18-21H,5,8-9,11-14,16-17H2,1-4H3,(H,34,44)(H,35,43)(H,36,42)(H,37,41)/t19?,20?,21-,30?,31?/m0/s1
InChIKeyJJWWEXIJDVXOIW-RUEUAGGFSA-N
XLogP1.62
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 51.62
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-[(3-fluoro-3,7-dimethyl-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-[(3-fluoro-3,7-dimethyl-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-[(3-fluoro-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide (CID 168932418) is (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-3,7-dimethyl-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-[(3-fluoro-3,7-dimethyl-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-[(3-fluoro-3,7-dimethyl-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(C)CC(CC(C)(F)C2)C3)c1=O.
What is the InChIKey of (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide?
The InChIKey is JJWWEXIJDVXOIW-RUEUAGGFSA-N. The full InChI is InChI=1S/C31H42FN7O6/c1-5-34-28(44)24(40)9-8-21(35-27(43)23-15-33-18-38(23)4)26(42)36-22-7-6-10-39(29(22)45)16-25(41)37-31-12-19(2)11-20(14-31)13-30(3,32)17-31/h6-7,10,15,18-21H,5,8-9,11-14,16-17H2,1-4H3,(H,34,44)(H,35,43)(H,36,42)(H,37,41)/t19?,20?,21-,30?,31?/m0/s1.
What are the key properties of (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-3,7-dimethyl-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-[(3-fluoro-3,7-dimethyl-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 627.72 g/mol, XLogP of 1.62, 12 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-[(3-fluoro-3,7-dimethyl-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 168932418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).