2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane

C32H50N6O4S — CID 166157832

IUPAC2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane
SMILESCC.CC.CSNC(CCCCNC(=O)OCCN(N)/C1=C(\N)c2ccccc2N(C(C)=O)Cc2ccccc21)C(C)=O
InChIInChI=1S/C28H38N6O4S.2C2H6/c1-19(35)24(32-39-3)13-8-9-15-31-28(37)38-17-16-34(30)27-22-11-5-4-10-21(22)18-33(20(2)36)25-14-7-6-12-23(25)26(27)29;2*1-2/h4-7,10-12,14,24,32H,8-9,13,15-18,29-30H2,1-3H3,(H,31,37);2*1-2H3/b27-26-;;
InChIKeyKOOOVQGPLBQGIB-ZNKLZGLFSA-N
MW614.86 g/mol
LogP5.29
Rot. Bonds12

About 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane

2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane (PubChem CID 166157832) has the molecular formula C32H50N6O4S and a molecular weight of 614.86 g/mol. Its IUPAC name is 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane.

Molecular Properties

Compound Name2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane
PubChem CID166157832
Molecular FormulaC32H50N6O4S
Molecular Weight614.86 g/mol
Exact Mass614.36
IUPAC Name2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane
SMILESCC.CC.CSNC(CCCCNC(=O)OCCN(N)/C1=C(\N)c2ccccc2N(C(C)=O)Cc2ccccc21)C(C)=O
InChIInChI=1S/C28H38N6O4S.2C2H6/c1-19(35)24(32-39-3)13-8-9-15-31-28(37)38-17-16-34(30)27-22-11-5-4-10-21(22)18-33(20(2)36)25-14-7-6-12-23(25)26(27)29;2*1-2/h4-7,10-12,14,24,32H,8-9,13,15-18,29-30H2,1-3H3,(H,31,37);2*1-2H3/b27-26-;;
InChIKeyKOOOVQGPLBQGIB-ZNKLZGLFSA-N
XLogP5.29
TPSA143.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.86
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane with MolForge

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Related Compounds

2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal
CID 156649535
1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 145302097
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
4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-propan-2-ylbutanamide
CID 177341841
2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate
CID 156737103
6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate
CID 145169383
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009
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-(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
3-N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-[4-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-N,5-N-bis(2-hydroxyethyl)benzene-1,3,5-tricarboxamide
CID 176755042
4-[(11Z)-12-amino-11-[amino-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-heptyl-4-oxobutanamide;N-[(4-fluorophenyl)methyl]-2-(methylamino)acetamide;methoxymethane
CID 172597993
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane?
The IUPAC name of 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane (CID 166157832) is 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane.
What is the SMILES notation for 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane?
The canonical SMILES for 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane is CC.CC.CSNC(CCCCNC(=O)OCCN(N)/C1=C(\N)c2ccccc2N(C(C)=O)Cc2ccccc21)C(C)=O.
What is the InChIKey of 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane?
The InChIKey is KOOOVQGPLBQGIB-ZNKLZGLFSA-N. The full InChI is InChI=1S/C28H38N6O4S.2C2H6/c1-19(35)24(32-39-3)13-8-9-15-31-28(37)38-17-16-34(30)27-22-11-5-4-10-21(22)18-33(20(2)36)25-14-7-6-12-23(25)26(27)29;2*1-2/h4-7,10-12,14,24,32H,8-9,13,15-18,29-30H2,1-3H3,(H,31,37);2*1-2H3/b27-26-;;.
What are the key properties of 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane?
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane has a molecular weight of 614.86 g/mol, XLogP of 5.29, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane is sourced from PubChem (CID 166157832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).