[5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid

C35H38F2N6O6S — CID 170164313

IUPAC[5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@]3(COCCN(C)C)C[C@@H]3N2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1
InChIInChI=1S/C35H38F2N6O6S/c1-19(27-13-21(17-50-27)30(38)41-33(47)48)40-32(46)26-14-34(18-49-11-10-42(2)3)15-28(34)43(26)29(44)16-39-31(45)20-8-9-25-23(12-20)22-6-4-5-7-24(22)35(25,36)37/h4-9,12-13,17,19,26,28H,10-11,14-16,18H2,1-3H3,(H2,38,41)(H,39,45)(H,40,46)(H,47,48)/t19-,26+,28+,34-/m1/s1
InChIKeySFZUKSOVKBMUCR-CKYDNTDFSA-N
MW708.79 g/mol
LogP4.01
Rot. Bonds12

About [5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid

[5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid (PubChem CID 170164313) has the molecular formula C35H38F2N6O6S and a molecular weight of 708.79 g/mol. Its IUPAC name is [5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid.

Molecular Properties

Compound Name[5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid
PubChem CID170164313
Molecular FormulaC35H38F2N6O6S
Molecular Weight708.79 g/mol
Exact Mass708.25
IUPAC Name[5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@]3(COCCN(C)C)C[C@@H]3N2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1
InChIInChI=1S/C35H38F2N6O6S/c1-19(27-13-21(17-50-27)30(38)41-33(47)48)40-32(46)26-14-34(18-49-11-10-42(2)3)15-28(34)43(26)29(44)16-39-31(45)20-8-9-25-23(12-20)22-6-4-5-7-24(22)35(25,36)37/h4-9,12-13,17,19,26,28H,10-11,14-16,18H2,1-3H3,(H2,38,41)(H,39,45)(H,40,46)(H,47,48)/t19-,26+,28+,34-/m1/s1
InChIKeySFZUKSOVKBMUCR-CKYDNTDFSA-N
XLogP4.01
TPSA164.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.79
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170166452
[5-[1-[[(1S,3S,5R)-5-(2-aminoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid
CID 170166700
2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine
CID 169198016
(2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169198892
(2S,4R)-N-[(1S)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenoxypyrrolidine-2-carboxamide
CID 169197987
(2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide
CID 170164894
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 170300458
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide
CID 170293163
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169197530
(2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 169197735
[2-[2-[[(1S,3S,5R)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-3-[[(1R)-1-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methoxy]ethylamino]-2-oxoethyl]-[(2S,3S,4S,5S)-2,3,4,5-tetrahydroxyhexyl]carbamic acid
CID 170165231
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 169199235

Frequently Asked Questions

What is the IUPAC name of [5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid?
The IUPAC name of [5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid (CID 170164313) is [5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid.
What is the SMILES notation for [5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid?
The canonical SMILES for [5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@]3(COCCN(C)C)C[C@@H]3N2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1.
What is the InChIKey of [5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid?
The InChIKey is SFZUKSOVKBMUCR-CKYDNTDFSA-N. The full InChI is InChI=1S/C35H38F2N6O6S/c1-19(27-13-21(17-50-27)30(38)41-33(47)48)40-32(46)26-14-34(18-49-11-10-42(2)3)15-28(34)43(26)29(44)16-39-31(45)20-8-9-25-23(12-20)22-6-4-5-7-24(22)35(25,36)37/h4-9,12-13,17,19,26,28H,10-11,14-16,18H2,1-3H3,(H2,38,41)(H,39,45)(H,40,46)(H,47,48)/t19-,26+,28+,34-/m1/s1.
What are the key properties of [5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid?
[5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid has a molecular weight of 708.79 g/mol, XLogP of 4.01, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R)-1-[[(1S,3S,5R)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid is sourced from PubChem (CID 170164313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).