N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine

C31H36F2N6O3S — CID 169197666

IUPACN-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine
SMILESCN.O=Cc1ccc2c(c1)-c1ccccc1C2(F)F.[H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3CC3N2C(=O)CNC)c1
InChIInChI=1S/C16H23N5O2S.C14H8F2O.CH5N/c1-8(13-5-10(7-24-13)15(17)18)20-16(23)12-4-9-3-11(9)21(12)14(22)6-19-2;15-14(16)12-4-2-1-3-10(12)11-7-9(8-17)5-6-13(11)14;1-2/h5,7-9,11-12,19H,3-4,6H2,1-2H3,(H3,17,18)(H,20,23);1-8H;2H2,1H3/t8-,9?,11?,12?;;/m1../s1
InChIKeyXOCWPBPEZTYGLF-QLELNSNVSA-N
MW610.73 g/mol
LogP3.61
Rot. Bonds7

About N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine (PubChem CID 169197666) has the molecular formula C31H36F2N6O3S and a molecular weight of 610.73 g/mol. Its IUPAC name is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine.

Molecular Properties

Compound NameN-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine
PubChem CID169197666
Molecular FormulaC31H36F2N6O3S
Molecular Weight610.73 g/mol
Exact Mass610.25
IUPAC NameN-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine
SMILESCN.O=Cc1ccc2c(c1)-c1ccccc1C2(F)F.[H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3CC3N2C(=O)CNC)c1
InChIInChI=1S/C16H23N5O2S.C14H8F2O.CH5N/c1-8(13-5-10(7-24-13)15(17)18)20-16(23)12-4-9-3-11(9)21(12)14(22)6-19-2;15-14(16)12-4-2-1-3-10(12)11-7-9(8-17)5-6-13(11)14;1-2/h5,7-9,11-12,19H,3-4,6H2,1-2H3,(H3,17,18)(H,20,23);1-8H;2H2,1H3/t8-,9?,11?,12?;;/m1../s1
InChIKeyXOCWPBPEZTYGLF-QLELNSNVSA-N
XLogP3.61
TPSA154.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.73
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine?
The IUPAC name of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine (CID 169197666) is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine.
What is the SMILES notation for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine?
The canonical SMILES for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine is CN.O=Cc1ccc2c(c1)-c1ccccc1C2(F)F.[H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3CC3N2C(=O)CNC)c1.
What is the InChIKey of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine?
The InChIKey is XOCWPBPEZTYGLF-QLELNSNVSA-N. The full InChI is InChI=1S/C16H23N5O2S.C14H8F2O.CH5N/c1-8(13-5-10(7-24-13)15(17)18)20-16(23)12-4-9-3-11(9)21(12)14(22)6-19-2;15-14(16)12-4-2-1-3-10(12)11-7-9(8-17)5-6-13(11)14;1-2/h5,7-9,11-12,19H,3-4,6H2,1-2H3,(H3,17,18)(H,20,23);1-8H;2H2,1H3/t8-,9?,11?,12?;;/m1../s1.
What are the key properties of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine?
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine has a molecular weight of 610.73 g/mol, XLogP of 3.61, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;9,9-difluorofluorene-3-carbaldehyde;methanamine is sourced from PubChem (CID 169197666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).