[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate

C48H74N4O10 — CID 170972296

IUPAC[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCOC(C)(C)CCOC(C)(C)CCOC(=O)NCCCC[C@H](NC(=O)OCCC(C)(C)OCCC(C)(C)OC)C(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C48H74N4O10/c1-45(2,57-9)27-33-61-47(5,6)25-31-59-43(55)50-29-16-15-20-39(51-44(56)60-32-26-48(7,8)62-34-28-46(3,4)58-10)42(54)49-30-24-41(53)52-35-38-19-12-11-17-36(38)22-23-37-18-13-14-21-40(37)52/h11-14,17-19,21-23,39H,15-16,20,24-35H2,1-10H3,(H,49,54)(H,50,55)(H,51,56)/b23-22-/t39-/m0/s1
InChIKeyZGTGPAARNWCLOD-OBJSZRLOSA-N
MW867.14 g/mol
LogP8.20
Rot. Bonds26

About [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate

[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 170972296) has the molecular formula C48H74N4O10 and a molecular weight of 867.14 g/mol. Its IUPAC name is [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID170972296
Molecular FormulaC48H74N4O10
Molecular Weight867.14 g/mol
Exact Mass866.54
IUPAC Name[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCOC(C)(C)CCOC(C)(C)CCOC(=O)NCCCC[C@H](NC(=O)OCCC(C)(C)OCCC(C)(C)OC)C(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C48H74N4O10/c1-45(2,57-9)27-33-61-47(5,6)25-31-59-43(55)50-29-16-15-20-39(51-44(56)60-32-26-48(7,8)62-34-28-46(3,4)58-10)42(54)49-30-24-41(53)52-35-38-19-12-11-17-36(38)22-23-37-18-13-14-21-40(37)52/h11-14,17-19,21-23,39H,15-16,20,24-35H2,1-10H3,(H,49,54)(H,50,55)(H,51,56)/b23-22-/t39-/m0/s1
InChIKeyZGTGPAARNWCLOD-OBJSZRLOSA-N
XLogP8.20
TPSA162.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.14
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide
CID 174249183
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
2-[13-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl N-[5-(ethylamino)-6-oxoheptyl]carbamate
CID 156649518
(2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate
CID 171560844
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate
CID 171849267
2-[[(11Z)-12-amino-5-[3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutanoyl]amino]propanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxoheptyl]carbamate
CID 166919261
1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
CID 146395638
N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide
CID 129014081
N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide
CID 171338263
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid
CID 145199398
iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate
CID 135226666

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate (CID 170972296) is [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate is COC(C)(C)CCOC(C)(C)CCOC(=O)NCCCC[C@H](NC(=O)OCCC(C)(C)OCCC(C)(C)OC)C(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21.
What is the InChIKey of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is ZGTGPAARNWCLOD-OBJSZRLOSA-N. The full InChI is InChI=1S/C48H74N4O10/c1-45(2,57-9)27-33-61-47(5,6)25-31-59-43(55)50-29-16-15-20-39(51-44(56)60-32-26-48(7,8)62-34-28-46(3,4)58-10)42(54)49-30-24-41(53)52-35-38-19-12-11-17-36(38)22-23-37-18-13-14-21-40(37)52/h11-14,17-19,21-23,39H,15-16,20,24-35H2,1-10H3,(H,49,54)(H,50,55)(H,51,56)/b23-22-/t39-/m0/s1.
What are the key properties of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate?
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 867.14 g/mol, XLogP of 8.20, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 170972296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).