N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H28F2N4O2S — CID 169198059

IUPACN-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3C(C)C3N2C(=O)Cc2ccc3c(c2)-c2ccccc2C3(F)F)c1
InChIInChI=1S/C29H28F2N4O2S/c1-14-19-12-23(28(37)34-15(2)24-11-17(13-38-24)27(32)33)35(26(14)19)25(36)10-16-7-8-22-20(9-16)18-5-3-4-6-21(18)29(22,30)31/h3-9,11,13-15,19,23,26H,10,12H2,1-2H3,(H3,32,33)(H,34,37)/t14?,15-,19?,23?,26?/m1/s1
InChIKeyWTCMHBAIOCXAKQ-WSOXYVQQSA-N
MW534.63 g/mol
LogP4.81
Rot. Bonds6

About N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 169198059) has the molecular formula C29H28F2N4O2S and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID169198059
Molecular FormulaC29H28F2N4O2S
Molecular Weight534.63 g/mol
Exact Mass534.19
IUPAC NameN-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3C(C)C3N2C(=O)Cc2ccc3c(c2)-c2ccccc2C3(F)F)c1
InChIInChI=1S/C29H28F2N4O2S/c1-14-19-12-23(28(37)34-15(2)24-11-17(13-38-24)27(32)33)35(26(14)19)25(36)10-16-7-8-22-20(9-16)18-5-3-4-6-21(18)29(22,30)31/h3-9,11,13-15,19,23,26H,10,12H2,1-2H3,(H3,32,33)(H,34,37)/t14?,15-,19?,23?,26?/m1/s1
InChIKeyWTCMHBAIOCXAKQ-WSOXYVQQSA-N
XLogP4.81
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 169198059) is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3C(C)C3N2C(=O)Cc2ccc3c(c2)-c2ccccc2C3(F)F)c1.
What is the InChIKey of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is WTCMHBAIOCXAKQ-WSOXYVQQSA-N. The full InChI is InChI=1S/C29H28F2N4O2S/c1-14-19-12-23(28(37)34-15(2)24-11-17(13-38-24)27(32)33)35(26(14)19)25(36)10-16-7-8-22-20(9-16)18-5-3-4-6-21(18)29(22,30)31/h3-9,11,13-15,19,23,26H,10,12H2,1-2H3,(H3,32,33)(H,34,37)/t14?,15-,19?,23?,26?/m1/s1.
What are the key properties of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-(9,9-difluorofluoren-3-yl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 169198059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).