N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide

C64H73N13O8 — CID 10606253

IUPACN-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide
SMILESCN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C64H73N13O8/c1-72(54(78)33-9-7-17-35-65-42-56(80)75-51-30-14-11-24-45(51)62(83)69-48-27-21-36-66-59(48)75)39-18-5-3-4-6-19-40-73(2)55(79)34-10-8-20-41-74(43-57(81)76-52-31-15-12-25-46(52)63(84)70-49-28-22-37-67-60(49)76)44-58(82)77-53-32-16-13-26-47(53)64(85)71-50-29-23-38-68-61(50)77/h11-16,21-32,36-38,65H,3-10,17-20,33-35,39-44H2,1-2H3,(H,69,83)(H,70,84)(H,71,85)
InChIKeyUDULQKDYBPGEMG-UHFFFAOYSA-N
MW1152.37 g/mol
LogP9.23
Rot. Bonds27

About N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide

N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide (PubChem CID 10606253) has the molecular formula C64H73N13O8 and a molecular weight of 1152.37 g/mol. Its IUPAC name is N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide.

Molecular Properties

Compound NameN-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide
PubChem CID10606253
Molecular FormulaC64H73N13O8
Molecular Weight1152.37 g/mol
Exact Mass1151.57
IUPAC NameN-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide
SMILESCN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C64H73N13O8/c1-72(54(78)33-9-7-17-35-65-42-56(80)75-51-30-14-11-24-45(51)62(83)69-48-27-21-36-66-59(48)75)39-18-5-3-4-6-19-40-73(2)55(79)34-10-8-20-41-74(43-57(81)76-52-31-15-12-25-46(52)63(84)70-49-28-22-37-67-60(49)76)44-58(82)77-53-32-16-13-26-47(53)64(85)71-50-29-23-38-68-61(50)77/h11-16,21-32,36-38,65H,3-10,17-20,33-35,39-44H2,1-2H3,(H,69,83)(H,70,84)(H,71,85)
InChIKeyUDULQKDYBPGEMG-UHFFFAOYSA-N
XLogP9.23
TPSA242.79 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.37
LogP ≤ 59.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide?
The IUPAC name of N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide (CID 10606253) is N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide.
What is the SMILES notation for N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide?
The canonical SMILES for N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide is CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21.
What is the InChIKey of N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide?
The InChIKey is UDULQKDYBPGEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73N13O8/c1-72(54(78)33-9-7-17-35-65-42-56(80)75-51-30-14-11-24-45(51)62(83)69-48-27-21-36-66-59(48)75)39-18-5-3-4-6-19-40-73(2)55(79)34-10-8-20-41-74(43-57(81)76-52-31-15-12-25-46(52)63(84)70-49-28-22-37-67-60(49)76)44-58(82)77-53-32-16-13-26-47(53)64(85)71-50-29-23-38-68-61(50)77/h11-16,21-32,36-38,65H,3-10,17-20,33-35,39-44H2,1-2H3,(H,69,83)(H,70,84)(H,71,85).
What are the key properties of N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide?
N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide has a molecular weight of 1152.37 g/mol, XLogP of 9.23, 27 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[6-[bis[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl-methylamino]octyl]-N-methyl-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide is sourced from PubChem (CID 10606253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).