2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal

C33H50N6O5 — CID 156649535

IUPAC2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal
SMILESCCCCCNC(=O)OCCN(N)/C1=C(\N)c2ccccc2CN(C(=O)CCNC)c2ccccc21.CCCOCCC=O
InChIInChI=1S/C27H38N6O3.C6H12O2/c1-3-4-9-15-31-27(35)36-18-17-33(29)26-22-12-7-8-13-23(22)32(24(34)14-16-30-2)19-20-10-5-6-11-21(20)25(26)28;1-2-5-8-6-3-4-7/h5-8,10-13,30H,3-4,9,14-19,28-29H2,1-2H3,(H,31,35);4H,2-3,5-6H2,1H3/b26-25-;
InChIKeyRSXPIXXELKMZFT-OQKDUQJOSA-N
MW610.80 g/mol
LogP4.02
Rot. Bonds16

About 2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal

2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal (PubChem CID 156649535) has the molecular formula C33H50N6O5 and a molecular weight of 610.80 g/mol. Its IUPAC name is 2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal.

Molecular Properties

Compound Name2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal
PubChem CID156649535
Molecular FormulaC33H50N6O5
Molecular Weight610.80 g/mol
Exact Mass610.38
IUPAC Name2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal
SMILESCCCCCNC(=O)OCCN(N)/C1=C(\N)c2ccccc2CN(C(=O)CCNC)c2ccccc21.CCCOCCC=O
InChIInChI=1S/C27H38N6O3.C6H12O2/c1-3-4-9-15-31-27(35)36-18-17-33(29)26-22-12-7-8-13-23(22)32(24(34)14-16-30-2)19-20-10-5-6-11-21(20)25(26)28;1-2-5-8-6-3-4-7/h5-8,10-13,30H,3-4,9,14-19,28-29H2,1-2H3,(H,31,35);4H,2-3,5-6H2,1H3/b26-25-;
InChIKeyRSXPIXXELKMZFT-OQKDUQJOSA-N
XLogP4.02
TPSA152.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.80
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane
CID 166157832
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009
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
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-[13-(5-oxo-7-propoxyheptanoyl)-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-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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-pentylcarbamate
CID 162231858
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
2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid
CID 167499568
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
(Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide
CID 144960929
1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea
CID 176980919

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal?
The IUPAC name of 2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal (CID 156649535) is 2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal.
What is the SMILES notation for 2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal?
The canonical SMILES for 2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal is CCCCCNC(=O)OCCN(N)/C1=C(\N)c2ccccc2CN(C(=O)CCNC)c2ccccc21.CCCOCCC=O.
What is the InChIKey of 2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal?
The InChIKey is RSXPIXXELKMZFT-OQKDUQJOSA-N. The full InChI is InChI=1S/C27H38N6O3.C6H12O2/c1-3-4-9-15-31-27(35)36-18-17-33(29)26-22-12-7-8-13-23(22)32(24(34)14-16-30-2)19-20-10-5-6-11-21(20)25(26)28;1-2-5-8-6-3-4-7/h5-8,10-13,30H,3-4,9,14-19,28-29H2,1-2H3,(H,31,35);4H,2-3,5-6H2,1H3/b26-25-;.
What are the key properties of 2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal?
2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal has a molecular weight of 610.80 g/mol, XLogP of 4.02, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal is sourced from PubChem (CID 156649535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).