18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid

C51H84N8O14S — CID 176760387

IUPAC18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)OC)c1
InChIInChI=1S/C51H84N8O14S/c1-51-30-40(49(67)57-32-38-29-37(36-74-38)48(52)53)59(41(51)31-51)46(64)33-56-45(63)35-73-28-26-71-24-22-55-44(62)34-72-27-25-70-23-21-54-42(60)20-19-39(50(68)69-2)58-43(61)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-47(65)66/h29,36,39-41H,3-28,30-35H2,1-2H3,(H3,52,53)(H,54,60)(H,55,62)(H,56,63)(H,57,67)(H,58,61)(H,65,66)/t39-,40-,41-,51+/m0/s1
InChIKeyPVPQKDOFCOYBDZ-OGTGYHNKSA-N
MW1065.34 g/mol
LogP3.21
Rot. Bonds44

About 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid

18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 176760387) has the molecular formula C51H84N8O14S and a molecular weight of 1065.34 g/mol. Its IUPAC name is 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
PubChem CID176760387
Molecular FormulaC51H84N8O14S
Molecular Weight1065.34 g/mol
Exact Mass1064.58
IUPAC Name18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)OC)c1
InChIInChI=1S/C51H84N8O14S/c1-51-30-40(49(67)57-32-38-29-37(36-74-38)48(52)53)59(41(51)31-51)46(64)33-56-45(63)35-73-28-26-71-24-22-55-44(62)34-72-27-25-70-23-21-54-42(60)20-19-39(50(68)69-2)58-43(61)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-47(65)66/h29,36,39-41H,3-28,30-35H2,1-2H3,(H3,52,53)(H,54,60)(H,55,62)(H,56,63)(H,57,67)(H,58,61)(H,65,66)/t39-,40-,41-,51+/m0/s1
InChIKeyPVPQKDOFCOYBDZ-OGTGYHNKSA-N
XLogP3.21
TPSA316.20 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.34
LogP ≤ 53.21
H-Bond Donors ≤ 58
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'}

Analyze 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

(1S,3S,5S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163226032
benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate
CID 172808595
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163225712
18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
CID 135319023
methyl 5-[[[(1S,3S,5S)-5-methyl-2-[2-[(3-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidate
CID 163224884
(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid
CID 170165060
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-(carboxymethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123467079
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163226424
(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
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 58954568
14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(hydroxyamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 135291839
15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid
CID 145401093

Frequently Asked Questions

What is the IUPAC name of 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid (CID 176760387) is 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)OC)c1.
What is the InChIKey of 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?
The InChIKey is PVPQKDOFCOYBDZ-OGTGYHNKSA-N. The full InChI is InChI=1S/C51H84N8O14S/c1-51-30-40(49(67)57-32-38-29-37(36-74-38)48(52)53)59(41(51)31-51)46(64)33-56-45(63)35-73-28-26-71-24-22-55-44(62)34-72-27-25-70-23-21-54-42(60)20-19-39(50(68)69-2)58-43(61)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-47(65)66/h29,36,39-41H,3-28,30-35H2,1-2H3,(H3,52,53)(H,54,60)(H,55,62)(H,56,63)(H,57,67)(H,58,61)(H,65,66)/t39-,40-,41-,51+/m0/s1.
What are the key properties of 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?
18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 1065.34 g/mol, XLogP of 3.21, 44 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 176760387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).