[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

C32H35FN6O7S — CID 170166700

IUPAC[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
SMILES[H]/N=C(\NC(=O)O)c1csc(C(C)NC(=O)[C@@H]2C[C@]3(COCCN)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C32H35FN6O7S/c1-18(25-12-20(16-47-25)28(35)38-31(43)44)37-30(42)24-13-32(17-45-11-10-34)14-26(32)39(24)27(40)15-36-29(41)19-2-6-22(7-3-19)46-23-8-4-21(33)5-9-23/h2-9,12,16,18,24,26H,10-11,13-15,17,34H2,1H3,(H2,35,38)(H,36,41)(H,37,42)(H,43,44)/t18?,24-,26-,32+/m0/s1
InChIKeyLBRCBKLHMCPCTA-GZZARGSCSA-N
MW666.73 g/mol
LogP3.21
Rot. Bonds13

About [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

[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 (PubChem CID 170166700) has the molecular formula C32H35FN6O7S and a molecular weight of 666.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170166700
Molecular FormulaC32H35FN6O7S
Molecular Weight666.73 g/mol
Exact Mass666.23
IUPAC Name[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
SMILES[H]/N=C(\NC(=O)O)c1csc(C(C)NC(=O)[C@@H]2C[C@]3(COCCN)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C32H35FN6O7S/c1-18(25-12-20(16-47-25)28(35)38-31(43)44)37-30(42)24-13-32(17-45-11-10-34)14-26(32)39(24)27(40)15-36-29(41)19-2-6-22(7-3-19)46-23-8-4-21(33)5-9-23/h2-9,12,16,18,24,26H,10-11,13-15,17,34H2,1H3,(H2,35,38)(H,36,41)(H,37,42)(H,43,44)/t18?,24-,26-,32+/m0/s1
InChIKeyLBRCBKLHMCPCTA-GZZARGSCSA-N
XLogP3.21
TPSA196.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 53.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170164757
[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
[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
(1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170164737
(1S,3S,5R)-N-[(1R)-1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169198601
(2S)-5-[2-[[(3R,5S)-5-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-3-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidin-3-yl]methoxy]ethylamino]-2-(18,18-dihydroxyoctadecanoylamino)-5-oxopentanoic acid
CID 169198692
(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
(2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 163225638
6-[[(3R,5S)-5-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-3-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidin-3-yl]methoxy]hexanoic acid
CID 163224879
(2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 170164303
5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 175937745
(1S,3S,5S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163225902

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(\NC(=O)O)c1csc(C(C)NC(=O)[C@@H]2C[C@]3(COCCN)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1.
What is the InChIKey of [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?
The InChIKey is LBRCBKLHMCPCTA-GZZARGSCSA-N. The full InChI is InChI=1S/C32H35FN6O7S/c1-18(25-12-20(16-47-25)28(35)38-31(43)44)37-30(42)24-13-32(17-45-11-10-34)14-26(32)39(24)27(40)15-36-29(41)19-2-6-22(7-3-19)46-23-8-4-21(33)5-9-23/h2-9,12,16,18,24,26H,10-11,13-15,17,34H2,1H3,(H2,35,38)(H,36,41)(H,37,42)(H,43,44)/t18?,24-,26-,32+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 666.73 g/mol, XLogP of 3.21, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170166700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).