2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide

C33H61F2N8O2+ — CID 123186167

IUPAC2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide
SMILESCCCC(C)(C)C1CCC(F)/C=[N+](/CC)C(C)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCNCC3)CC2)C(N)N1
InChIInChI=1S/C33H60F2N8O2/c1-6-12-33(4,5)27-9-8-24(34)21-41(7-2)22(3)28(30(36)40-27)31(44)39-26-20-38-19-25(35)29(26)42-15-10-23(11-16-42)32(45)43-17-13-37-14-18-43/h21-30,37-38,40H,6-20,36H2,1-5H3/p+1/b41-21-
InChIKeyBMYAMWFLAGPZTH-WBFBQHAKSA-O
MW639.90 g/mol
LogP1.23
Rot. Bonds8

About 2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide

2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide (PubChem CID 123186167) has the molecular formula C33H61F2N8O2+ and a molecular weight of 639.90 g/mol. Its IUPAC name is 2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide
PubChem CID123186167
Molecular FormulaC33H61F2N8O2+
Molecular Weight639.90 g/mol
Exact Mass639.49
IUPAC Name2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide
SMILESCCCC(C)(C)C1CCC(F)/C=[N+](/CC)C(C)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCNCC3)CC2)C(N)N1
InChIInChI=1S/C33H60F2N8O2/c1-6-12-33(4,5)27-9-8-24(34)21-41(7-2)22(3)28(30(36)40-27)31(44)39-26-20-38-19-25(35)29(26)42-15-10-23(11-16-42)32(45)43-17-13-37-14-18-43/h21-30,37-38,40H,6-20,36H2,1-5H3/p+1/b41-21-
InChIKeyBMYAMWFLAGPZTH-WBFBQHAKSA-O
XLogP1.23
TPSA117.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.90
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide with MolForge

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Related Compounds

3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123145905
4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide
CID 123264174
4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide
CID 123455014
3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 123708999
3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide
CID 123911626
9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide
CID 123913346
9-amino-N-[5-butyl-5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-13-fluoro-6,11-dimethyl-1,8-diazabicyclo[5.4.4]pentadec-7-ene-10-carboxamide
CID 124003805
3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide
CID 134321524
2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
CID 134321883
2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide
CID 138645680
3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 138645879
3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 138645901

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide?
The IUPAC name of 2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide (CID 123186167) is 2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide.
What is the SMILES notation for 2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide?
The canonical SMILES for 2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide is CCCC(C)(C)C1CCC(F)/C=[N+](/CC)C(C)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCNCC3)CC2)C(N)N1.
What is the InChIKey of 2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide?
The InChIKey is BMYAMWFLAGPZTH-WBFBQHAKSA-O. The full InChI is InChI=1S/C33H60F2N8O2/c1-6-12-33(4,5)27-9-8-24(34)21-41(7-2)22(3)28(30(36)40-27)31(44)39-26-20-38-19-25(35)29(26)42-15-10-23(11-16-42)32(45)43-17-13-37-14-18-43/h21-30,37-38,40H,6-20,36H2,1-5H3/p+1/b41-21-.
What are the key properties of 2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide?
2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide has a molecular weight of 639.90 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide is sourced from PubChem (CID 123186167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).