2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate

C38H56N6O7 — CID 166157852

About 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate

2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate (PubChem CID 166157852) has the molecular formula C38H56N6O7 and a molecular weight of 708.90 g/mol. Its IUPAC name is 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate
• PubChem CID: 166157852
• Molecular Formula: C38H56N6O7
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.42
• IUPAC Name: 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate
• SMILES: CNC(C=O)CCCCNC(=O)OCCN/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCC(C)OCCC(C)(C)OC)Cc2ccccc21
• InChI: InChI=1S/C38H56N6O7/c1-27(50-22-19-38(2,3)49-5)24-43-33(46)17-18-34(47)44-25-28-12-6-7-14-30(28)36(35(39)31-15-8-9-16-32(31)44)41-21-23-51-37(48)42-20-11-10-13-29(26-45)40-4/h6-9,12,14-16,26-27,29,40-41H,10-11,13,17-25,39H2,1-5H3,(H,42,48)(H,43,46)/b36-35-
• InChIKey: CTJUYYLTBWTGDT-KXYMVQBMSA-N
• XLogP: 3.71
• TPSA: 173.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate?

The IUPAC name of 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate (CID 166157852) is 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate.

What is the SMILES notation for 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate?

The canonical SMILES for 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate is CNC(C=O)CCCCNC(=O)OCCN/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCC(C)OCCC(C)(C)OC)Cc2ccccc21.

What is the InChIKey of 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate?

The InChIKey is CTJUYYLTBWTGDT-KXYMVQBMSA-N. The full InChI is InChI=1S/C38H56N6O7/c1-27(50-22-19-38(2,3)49-5)24-43-33(46)17-18-34(47)44-25-28-12-6-7-14-30(28)36(35(39)31-15-8-9-16-32(31)44)41-21-23-51-37(48)42-20-11-10-13-29(26-45)40-4/h6-9,12,14-16,26-27,29,40-41H,10-11,13,17-25,39H2,1-5H3,(H,42,48)(H,43,46)/b36-35-.

What are the key properties of 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate?

2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate has a molecular weight of 708.90 g/mol, XLogP of 3.71, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(11Z)-12-amino-5-[4-[2-(3-methoxy-3-methylbutoxy)propylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl N-[5-(methylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 166157852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).