(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

C53H75F2N7O11S — CID 169198692

IUPAC(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
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](F)(COCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)O)C(=O)O)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C53H75F2N7O11S/c1-36(44-30-38(33-74-44)49(56)57)60-51(69)43-31-53(55,34-62(43)47(65)32-59-50(68)37-18-22-40(23-19-37)73-41-24-20-39(54)21-25-41)35-72-29-28-58-45(63)27-26-42(52(70)71)61-46(64)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-48(66)67/h18-25,30,33,36,42-43,48,66-67H,2-17,26-29,31-32,34-35H2,1H3,(H3,56,57)(H,58,63)(H,59,68)(H,60,69)(H,61,64)(H,70,71)/t36-,42+,43+,53-/m1/s1
InChIKeyYZHFNRXINPJGBO-SMJWAUBUSA-N
MW1056.28 g/mol
LogP6.91
Rot. Bonds36

About (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

(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 (PubChem CID 169198692) has the molecular formula C53H75F2N7O11S and a molecular weight of 1056.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169198692
Molecular FormulaC53H75F2N7O11S
Molecular Weight1056.28 g/mol
Exact Mass1055.52
IUPAC Name(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
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](F)(COCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)O)C(=O)O)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C53H75F2N7O11S/c1-36(44-30-38(33-74-44)49(56)57)60-51(69)43-31-53(55,34-62(43)47(65)32-59-50(68)37-18-22-40(23-19-37)73-41-24-20-39(54)21-25-41)35-72-29-28-58-45(63)27-26-42(52(70)71)61-46(64)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-48(66)67/h18-25,30,33,36,42-43,48,66-67H,2-17,26-29,31-32,34-35H2,1H3,(H3,56,57)(H,58,63)(H,59,68)(H,60,69)(H,61,64)(H,70,71)/t36-,42+,43+,53-/m1/s1
InChIKeyYZHFNRXINPJGBO-SMJWAUBUSA-N
XLogP6.91
TPSA282.80 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001056.28
LogP ≤ 56.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (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 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

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,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 163225416
(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
(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 170164861
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 170292584
(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
(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-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 169198742
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 169198948
(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-(4-chlorophenoxy)benzoyl]amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
CID 170163915
(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-[4-(difluoromethyl)phenoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride
CID 170163690

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](F)(COCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)O)C(=O)O)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1.
What is the InChIKey of (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?
The InChIKey is YZHFNRXINPJGBO-SMJWAUBUSA-N. The full InChI is InChI=1S/C53H75F2N7O11S/c1-36(44-30-38(33-74-44)49(56)57)60-51(69)43-31-53(55,34-62(43)47(65)32-59-50(68)37-18-22-40(23-19-37)73-41-24-20-39(54)21-25-41)35-72-29-28-58-45(63)27-26-42(52(70)71)61-46(64)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-48(66)67/h18-25,30,33,36,42-43,48,66-67H,2-17,26-29,31-32,34-35H2,1H3,(H3,56,57)(H,58,63)(H,59,68)(H,60,69)(H,61,64)(H,70,71)/t36-,42+,43+,53-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1056.28 g/mol, XLogP of 6.91, 36 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169198692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).