N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide

C28H39N5O4 — CID 175626188

IUPACN-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
SMILESCOCCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CCC(C)(C)OC)Cc2ccccc21
InChIInChI=1S/C28H39N5O4/c1-28(2,37-4)15-13-24(34)31-16-14-25(35)32-19-20-9-5-6-10-21(20)27(33(30)17-18-36-3)26(29)22-11-7-8-12-23(22)32/h5-12H,13-19,29-30H2,1-4H3,(H,31,34)/b27-26-
InChIKeyLURXOPXYDGIEMO-RQZHXJHFSA-N
MW509.65 g/mol
LogP2.85
Rot. Bonds11

About N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide

N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide (PubChem CID 175626188) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide.

Molecular Properties

Compound NameN-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
PubChem CID175626188
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC NameN-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
SMILESCOCCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CCC(C)(C)OC)Cc2ccccc21
InChIInChI=1S/C28H39N5O4/c1-28(2,37-4)15-13-24(34)31-16-14-25(35)32-19-20-9-5-6-10-21(20)27(33(30)17-18-36-3)26(29)22-11-7-8-12-23(22)32/h5-12H,13-19,29-30H2,1-4H3,(H,31,34)/b27-26-
InChIKeyLURXOPXYDGIEMO-RQZHXJHFSA-N
XLogP2.85
TPSA123.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[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
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009
2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
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
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
3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide
CID 167254032
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
(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
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-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal
CID 156649535
4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane
CID 178090976
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide?
The IUPAC name of 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) is N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide.
What is the SMILES notation for N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide?
The canonical SMILES for N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide is COCCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CCC(C)(C)OC)Cc2ccccc21.
What is the InChIKey of N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide?
The InChIKey is LURXOPXYDGIEMO-RQZHXJHFSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-28(2,37-4)15-13-24(34)31-16-14-25(35)32-19-20-9-5-6-10-21(20)27(33(30)17-18-36-3)26(29)22-11-7-8-12-23(22)32/h5-12H,13-19,29-30H2,1-4H3,(H,31,34)/b27-26-.
What are the key properties of N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide?
N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide has a molecular weight of 509.65 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide is sourced from PubChem (CID 175626188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).