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

C62H94N6O18 — CID 158868842

IUPACbenzyl 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
SMILESCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)CC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C62H94N6O18/c1-63-57(70)25-33-78-37-41-81-43-45-83-46-44-82-42-38-79-34-26-58(71)64-29-15-31-76-35-39-80-40-36-77-32-16-30-65-59(72)54(23-11-13-27-66-60(73)84-48-51-17-5-2-6-18-51)47-56(69)55(68-62(75)86-50-53-21-9-4-10-22-53)24-12-14-28-67-61(74)85-49-52-19-7-3-8-20-52/h2-10,17-22,54-55H,11-16,23-50H2,1H3,(H,63,70)(H,64,71)(H,65,72)(H,66,73)(H,67,74)(H,68,75)/t54-,55+/m1/s1
InChIKeyHJGJWVATUJJFLL-OMUYKDLESA-N
MW1211.46 g/mol
LogP5.72
Rot. Bonds53

About 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

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 (PubChem CID 158868842) has the molecular formula C62H94N6O18 and a molecular weight of 1211.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID158868842
Molecular FormulaC62H94N6O18
Molecular Weight1211.46 g/mol
Exact Mass1210.66
IUPAC Namebenzyl 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
SMILESCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)CC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C62H94N6O18/c1-63-57(70)25-33-78-37-41-81-43-45-83-46-44-82-42-38-79-34-26-58(71)64-29-15-31-76-35-39-80-40-36-77-32-16-30-65-59(72)54(23-11-13-27-66-60(73)84-48-51-17-5-2-6-18-51)47-56(69)55(68-62(75)86-50-53-21-9-4-10-22-53)24-12-14-28-67-61(74)85-49-52-19-7-3-8-20-52/h2-10,17-22,54-55H,11-16,23-50H2,1H3,(H,63,70)(H,64,71)(H,65,72)(H,66,73)(H,67,74)(H,68,75)/t54-,55+/m1/s1
InChIKeyHJGJWVATUJJFLL-OMUYKDLESA-N
XLogP5.72
TPSA293.20 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds53
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001211.46
LogP ≤ 55.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
CID 89391531
benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide
CID 157371163
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158029388
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 N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)CC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is HJGJWVATUJJFLL-OMUYKDLESA-N. The full InChI is InChI=1S/C62H94N6O18/c1-63-57(70)25-33-78-37-41-81-43-45-83-46-44-82-42-38-79-34-26-58(71)64-29-15-31-76-35-39-80-40-36-77-32-16-30-65-59(72)54(23-11-13-27-66-60(73)84-48-51-17-5-2-6-18-51)47-56(69)55(68-62(75)86-50-53-21-9-4-10-22-53)24-12-14-28-67-61(74)85-49-52-19-7-3-8-20-52/h2-10,17-22,54-55H,11-16,23-50H2,1H3,(H,63,70)(H,64,71)(H,65,72)(H,66,73)(H,67,74)(H,68,75)/t54-,55+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1211.46 g/mol, XLogP of 5.72, 53 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158868842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).