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

C42H69N7O7 — CID 176964366

IUPAC4-[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
SMILESCC.CC.CNC(=O)COCOC(C)(C)CN(N)/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CC(C)(C)OCCC(C)(C)C(=O)NC)Cc2ccccc21
InChIInChI=1S/C38H57N7O7.2C2H6/c1-36(2,35(49)42-8)18-20-51-37(3,4)21-30(46)43-19-17-32(48)44-22-26-13-9-10-14-27(26)34(33(39)28-15-11-12-16-29(28)44)45(40)24-38(5,6)52-25-50-23-31(47)41-7;2*1-2/h9-16H,17-25,39-40H2,1-8H3,(H,41,47)(H,42,49)(H,43,46);2*1-2H3/b34-33-;;
InChIKeyPIPFIKRHMSRWDQ-WXHQCUIZSA-N
MW784.06 g/mol
LogP4.91
Rot. Bonds18

About 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

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 (PubChem CID 176964366) has the molecular formula C42H69N7O7 and a molecular weight of 784.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID176964366
Molecular FormulaC42H69N7O7
Molecular Weight784.06 g/mol
Exact Mass783.53
IUPAC Name4-[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
SMILESCC.CC.CNC(=O)COCOC(C)(C)CN(N)/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CC(C)(C)OCCC(C)(C)C(=O)NC)Cc2ccccc21
InChIInChI=1S/C38H57N7O7.2C2H6/c1-36(2,35(49)42-8)18-20-51-37(3,4)21-30(46)43-19-17-32(48)44-22-26-13-9-10-14-27(26)34(33(39)28-15-11-12-16-29(28)44)45(40)24-38(5,6)52-25-50-23-31(47)41-7;2*1-2/h9-16H,17-25,39-40H2,1-8H3,(H,41,47)(H,42,49)(H,43,46);2*1-2H3/b34-33-;;
InChIKeyPIPFIKRHMSRWDQ-WXHQCUIZSA-N
XLogP4.91
TPSA190.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.06
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(3,3-dimethyl-4-oxopentoxy)-3-methylbutyl]-4-[3-[2-(methylamino)-2-oxoethyl]-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]-4-oxobutanamide
CID 167260133
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(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009
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
N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-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]propanamide;ethane
CID 170722915
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane
CID 142291738
(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
2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-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]acetate
CID 167068779
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
2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
4-ethoxy-4-methyl-N-[3-[5-(3-methyl-2-oxobutyl)-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]pentanamide
CID 166654073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CNC(=O)COCOC(C)(C)CN(N)/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CC(C)(C)OCCC(C)(C)C(=O)NC)Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is PIPFIKRHMSRWDQ-WXHQCUIZSA-N. The full InChI is InChI=1S/C38H57N7O7.2C2H6/c1-36(2,35(49)42-8)18-20-51-37(3,4)21-30(46)43-19-17-32(48)44-22-26-13-9-10-14-27(26)34(33(39)28-15-11-12-16-29(28)44)45(40)24-38(5,6)52-25-50-23-31(47)41-7;2*1-2/h9-16H,17-25,39-40H2,1-8H3,(H,41,47)(H,42,49)(H,43,46);2*1-2H3/b34-33-;;.
What are the key properties of 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?
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 has a molecular weight of 784.06 g/mol, XLogP of 4.91, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176964366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).