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

C39H58N6O7 — CID 166919261

IUPAC2-[[(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
SMILESCNC(CCCCNC(=O)OCCN/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CC(C)(C)OCC(C)(C)OC)Cc2ccccc21)C(C)=O
InChIInChI=1S/C39H58N6O7/c1-27(46)31(41-6)17-12-13-20-44-37(49)51-23-22-43-36-29-15-9-8-14-28(29)25-45(32-18-11-10-16-30(32)35(36)40)34(48)19-21-42-33(47)24-38(2,3)52-26-39(4,5)50-7/h8-11,14-16,18,31,41,43H,12-13,17,19-26,40H2,1-7H3,(H,42,47)(H,44,49)/b36-35-
InChIKeyIFVSOGHFNKMRGF-KXYMVQBMSA-N
MW722.93 g/mol
LogP4.10
Rot. Bonds20

About 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

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 (PubChem CID 166919261) has the molecular formula C39H58N6O7 and a molecular weight of 722.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID166919261
Molecular FormulaC39H58N6O7
Molecular Weight722.93 g/mol
Exact Mass722.44
IUPAC Name2-[[(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
SMILESCNC(CCCCNC(=O)OCCN/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CC(C)(C)OCC(C)(C)OC)Cc2ccccc21)C(C)=O
InChIInChI=1S/C39H58N6O7/c1-27(46)31(41-6)17-12-13-20-44-37(49)51-23-22-43-36-29-15-9-8-14-28(29)25-45(32-18-11-10-16-30(32)35(36)40)34(48)19-21-42-33(47)24-38(2,3)52-26-39(4,5)50-7/h8-11,14-16,18,31,41,43H,12-13,17,19-26,40H2,1-7H3,(H,42,47)(H,44,49)/b36-35-
InChIKeyIFVSOGHFNKMRGF-KXYMVQBMSA-N
XLogP4.10
TPSA173.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.93
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate
CID 166157852
2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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-(methylamino)-6-oxoheptyl]carbamate
CID 170003207
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
[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
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane
CID 166157832
N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
CID 175626188
N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 146251938
4-[4-[[3-[(11Z)-12-amino-11-[amino-[2-methyl-2-[[2-(methylamino)-2-oxoethoxy]methoxy]propyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-N,2,2-trimethylbutanamide;ethane
CID 176964366
[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate
CID 157241991
2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate
CID 170192108
N-[3-(3-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-(2-methoxyethoxymethoxymethoxy)propanamide
CID 156656700
2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 167608600

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(CCCCNC(=O)OCCN/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CC(C)(C)OCC(C)(C)OC)Cc2ccccc21)C(C)=O.
What is the InChIKey of 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?
The InChIKey is IFVSOGHFNKMRGF-KXYMVQBMSA-N. The full InChI is InChI=1S/C39H58N6O7/c1-27(46)31(41-6)17-12-13-20-44-37(49)51-23-22-43-36-29-15-9-8-14-28(29)25-45(32-18-11-10-16-30(32)35(36)40)34(48)19-21-42-33(47)24-38(2,3)52-26-39(4,5)50-7/h8-11,14-16,18,31,41,43H,12-13,17,19-26,40H2,1-7H3,(H,42,47)(H,44,49)/b36-35-.
What are the key properties of 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?
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 has a molecular weight of 722.93 g/mol, XLogP of 4.10, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166919261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).