benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate

C67H119N3O26 — CID 158937043

IUPACbenzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate
SMILESCCCOCCOCCOCCOCCOCC(=O)N[C@@H](CCCCNC(=O)[C@H](CC)CC(=O)OCc1ccccc1)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCON(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C67H119N3O26/c1-9-22-77-24-26-79-28-30-88-46-47-90-50-51-92-56-61(72)69-59(19-14-15-21-68-63(74)58(10-2)54-62(73)93-55-57-17-12-11-13-18-57)60(71)20-16-23-78-25-27-80-29-31-81-32-33-82-34-35-83-36-37-84-38-39-85-40-41-86-42-43-87-44-45-89-48-49-91-52-53-94-70(64(75)95-66(3,4)5)65(76)96-67(6,7)8/h11-13,17-18,58-59H,9-10,14-16,19-56H2,1-8H3,(H,68,74)(H,69,72)/t58-,59+/m1/s1
InChIKeyCUWUTWPSKMEBKW-KKBYLBNBSA-N
MW1382.68 g/mol
LogP6.05
Rot. Bonds67

About benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate

benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate (PubChem CID 158937043) has the molecular formula C67H119N3O26 and a molecular weight of 1382.68 g/mol. Its IUPAC name is benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate
PubChem CID158937043
Molecular FormulaC67H119N3O26
Molecular Weight1382.68 g/mol
Exact Mass1381.81
IUPAC Namebenzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate
SMILESCCCOCCOCCOCCOCCOCC(=O)N[C@@H](CCCCNC(=O)[C@H](CC)CC(=O)OCc1ccccc1)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCON(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C67H119N3O26/c1-9-22-77-24-26-79-28-30-88-46-47-90-50-51-92-56-61(72)69-59(19-14-15-21-68-63(74)58(10-2)54-62(73)93-55-57-17-12-11-13-18-57)60(71)20-16-23-78-25-27-80-29-31-81-32-33-82-34-35-83-36-37-84-38-39-85-40-41-86-42-43-87-44-45-89-48-49-91-52-53-94-70(64(75)95-66(3,4)5)65(76)96-67(6,7)8/h11-13,17-18,58-59H,9-10,14-16,19-56H2,1-8H3,(H,68,74)(H,69,72)/t58-,59+/m1/s1
InChIKeyCUWUTWPSKMEBKW-KKBYLBNBSA-N
XLogP6.05
TPSA314.32 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds67
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001382.68
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate with MolForge

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Related Compounds

benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate
CID 159527031
tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158029388
tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 158992633
5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 162020323
dibutyl 2-[[5-[(1-butoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)amino]-4-[[2-[2-[2-[[2-[[5-[[1-[2-[2-[2-[[5-[(5-butoxy-1,5-dioxo-1-phenylmethoxypentan-2-yl)amino]-1-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 171419298
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
CID 165053913
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid
CID 155064968
benzyl N-[(5S,8R)-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate
CID 158868842
benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate
CID 158335353
tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate
CID 162224366
benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 54451932

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate?
The IUPAC name of benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate (CID 158937043) is benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate.
What is the SMILES notation for benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate?
The canonical SMILES for benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate is CCCOCCOCCOCCOCCOCC(=O)N[C@@H](CCCCNC(=O)[C@H](CC)CC(=O)OCc1ccccc1)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCON(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate?
The InChIKey is CUWUTWPSKMEBKW-KKBYLBNBSA-N. The full InChI is InChI=1S/C67H119N3O26/c1-9-22-77-24-26-79-28-30-88-46-47-90-50-51-92-56-61(72)69-59(19-14-15-21-68-63(74)58(10-2)54-62(73)93-55-57-17-12-11-13-18-57)60(71)20-16-23-78-25-27-80-29-31-81-32-33-82-34-35-83-36-37-84-38-39-85-40-41-86-42-43-87-44-45-89-48-49-91-52-53-94-70(64(75)95-66(3,4)5)65(76)96-67(6,7)8/h11-13,17-18,58-59H,9-10,14-16,19-56H2,1-8H3,(H,68,74)(H,69,72)/t58-,59+/m1/s1.
What are the key properties of benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate?
benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate has a molecular weight of 1382.68 g/mol, XLogP of 6.05, 67 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate is sourced from PubChem (CID 158937043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).