[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

C45H58FN7O14S — CID 170165231

IUPAC[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
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@]3(COCCNC(=O)CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)C(=O)O)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C45H58FN7O14S/c1-24(33-16-27(22-68-33)39(47)51-42(62)67-44(3,4)5)50-41(61)31-17-45(23-65-15-14-48-35(56)21-52(43(63)64)20-32(55)38(59)37(58)25(2)54)18-34(45)53(31)36(57)19-49-40(60)26-6-10-29(11-7-26)66-30-12-8-28(46)9-13-30/h6-13,16,22,24-25,31-32,34,37-38,54-55,58-59H,14-15,17-21,23H2,1-5H3,(H,48,56)(H,49,60)(H,50,61)(H,63,64)(H2,47,51,62)/t24-,25+,31+,32+,34+,37+,38+,45-/m1/s1
InChIKeyOWELDSPHEWNTFJ-LZEARMRFSA-N
MW972.06 g/mol
LogP2.07
Rot. Bonds21

About [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

[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 (PubChem CID 170165231) has the molecular formula C45H58FN7O14S and a molecular weight of 972.06 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170165231
Molecular FormulaC45H58FN7O14S
Molecular Weight972.06 g/mol
Exact Mass971.37
IUPAC Name[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
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@]3(COCCNC(=O)CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)C(=O)O)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C45H58FN7O14S/c1-24(33-16-27(22-68-33)39(47)51-42(62)67-44(3,4)5)50-41(61)31-17-45(23-65-15-14-48-35(56)21-52(43(63)64)20-32(55)38(59)37(58)25(2)54)18-34(45)53(31)36(57)19-49-40(60)26-6-10-29(11-7-26)66-30-12-8-28(46)9-13-30/h6-13,16,22,24-25,31-32,34,37-38,54-55,58-59H,14-15,17-21,23H2,1-5H3,(H,48,56)(H,49,60)(H,50,61)(H,63,64)(H2,47,51,62)/t24-,25+,31+,32+,34+,37+,38+,45-/m1/s1
InChIKeyOWELDSPHEWNTFJ-LZEARMRFSA-N
XLogP2.07
TPSA309.71 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.06
LogP ≤ 52.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

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

[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
(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
[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
5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 175937745
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)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 163225638
(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
(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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(\NC(=O)OC(C)(C)C)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@]3(COCCNC(=O)CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)C(=O)O)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1.
What is the InChIKey of [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?
The InChIKey is OWELDSPHEWNTFJ-LZEARMRFSA-N. The full InChI is InChI=1S/C45H58FN7O14S/c1-24(33-16-27(22-68-33)39(47)51-42(62)67-44(3,4)5)50-41(61)31-17-45(23-65-15-14-48-35(56)21-52(43(63)64)20-32(55)38(59)37(58)25(2)54)18-34(45)53(31)36(57)19-49-40(60)26-6-10-29(11-7-26)66-30-12-8-28(46)9-13-30/h6-13,16,22,24-25,31-32,34,37-38,54-55,58-59H,14-15,17-21,23H2,1-5H3,(H,48,56)(H,49,60)(H,50,61)(H,63,64)(H2,47,51,62)/t24-,25+,31+,32+,34+,37+,38+,45-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 972.06 g/mol, XLogP of 2.07, 21 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170165231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).