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

C38H58N6O8 — CID 177341841

IUPAC4-[(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
SMILESCC(C)NC(=O)CCC(=O)N1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCNC(=O)C(C)C)=C(/N)c2ccccc21
InChIInChI=1S/C38H58N6O8/c1-28(2)38(47)41-15-17-48-19-21-50-23-25-52-26-24-51-22-20-49-18-16-44(40)37-31-10-6-5-9-30(31)27-43(33-12-8-7-11-32(33)36(37)39)35(46)14-13-34(45)42-29(3)4/h5-12,28-29H,13-27,39-40H2,1-4H3,(H,41,47)(H,42,45)/b37-36-
InChIKeyANHVSHODVPNASO-KRYSQPQISA-N
MW726.92 g/mol
LogP2.65
Rot. Bonds24

About 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

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 (PubChem CID 177341841) has the molecular formula C38H58N6O8 and a molecular weight of 726.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID177341841
Molecular FormulaC38H58N6O8
Molecular Weight726.92 g/mol
Exact Mass726.43
IUPAC Name4-[(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
SMILESCC(C)NC(=O)CCC(=O)N1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCNC(=O)C(C)C)=C(/N)c2ccccc21
InChIInChI=1S/C38H58N6O8/c1-28(2)38(47)41-15-17-48-19-21-50-23-25-52-26-24-51-22-20-49-18-16-44(40)37-31-10-6-5-9-30(31)27-43(33-12-8-7-11-32(33)36(37)39)35(46)14-13-34(45)42-29(3)4/h5-12,28-29H,13-27,39-40H2,1-4H3,(H,41,47)(H,42,45)/b37-36-
InChIKeyANHVSHODVPNASO-KRYSQPQISA-N
XLogP2.65
TPSA179.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
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
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(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009
4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide
CID 172598060
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
(2S)-N-ethyl-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 155741391
N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
CID 170930390
[13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium
CID 176713440
2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal
CID 156649535
(2S)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
CID 121451477
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane
CID 142291738

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)CCC(=O)N1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCNC(=O)C(C)C)=C(/N)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is ANHVSHODVPNASO-KRYSQPQISA-N. The full InChI is InChI=1S/C38H58N6O8/c1-28(2)38(47)41-15-17-48-19-21-50-23-25-52-26-24-51-22-20-49-18-16-44(40)37-31-10-6-5-9-30(31)27-43(33-12-8-7-11-32(33)36(37)39)35(46)14-13-34(45)42-29(3)4/h5-12,28-29H,13-27,39-40H2,1-4H3,(H,41,47)(H,42,45)/b37-36-.
What are the key properties of 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?
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 has a molecular weight of 726.92 g/mol, XLogP of 2.65, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177341841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).