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

C50H64N10O6 — CID 10629559

IUPACN-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide
SMILESCN(CCCCCCCCN(C)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C50H64N10O6/c1-57(43(61)27-9-7-15-29-51-35-45(63)59-41-25-13-11-21-37(41)49(65)55-39-23-19-31-53-47(39)59)33-17-5-3-4-6-18-34-58(2)44(62)28-10-8-16-30-52-36-46(64)60-42-26-14-12-22-38(42)50(66)56-40-24-20-32-54-48(40)60/h11-14,19-26,31-32,51-52H,3-10,15-18,27-30,33-36H2,1-2H3,(H,55,65)(H,56,66)
InChIKeyJCGWIDAZMHRIEY-UHFFFAOYSA-N
MW901.13 g/mol
LogP7.20
Rot. Bonds25

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

N-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide (PubChem CID 10629559) has the molecular formula C50H64N10O6 and a molecular weight of 901.13 g/mol. Its IUPAC name is N-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide.

Molecular Properties

Compound NameN-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide
PubChem CID10629559
Molecular FormulaC50H64N10O6
Molecular Weight901.13 g/mol
Exact Mass900.50
IUPAC NameN-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide
SMILESCN(CCCCCCCCN(C)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C50H64N10O6/c1-57(43(61)27-9-7-15-29-51-35-45(63)59-41-25-13-11-21-37(41)49(65)55-39-23-19-31-53-47(39)59)33-17-5-3-4-6-18-34-58(2)44(62)28-10-8-16-30-52-36-46(64)60-42-26-14-12-22-38(42)50(66)56-40-24-20-32-54-48(40)60/h11-14,19-26,31-32,51-52H,3-10,15-18,27-30,33-36H2,1-2H3,(H,55,65)(H,56,66)
InChIKeyJCGWIDAZMHRIEY-UHFFFAOYSA-N
XLogP7.20
TPSA189.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.13
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide?
The IUPAC name of N-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide (CID 10629559) is N-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-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-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide?
The canonical SMILES for N-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-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)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21.
What is the InChIKey of N-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide?
The InChIKey is JCGWIDAZMHRIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N10O6/c1-57(43(61)27-9-7-15-29-51-35-45(63)59-41-25-13-11-21-37(41)49(65)55-39-23-19-31-53-47(39)59)33-17-5-3-4-6-18-34-58(2)44(62)28-10-8-16-30-52-36-46(64)60-42-26-14-12-22-38(42)50(66)56-40-24-20-32-54-48(40)60/h11-14,19-26,31-32,51-52H,3-10,15-18,27-30,33-36H2,1-2H3,(H,55,65)(H,56,66).
What are the key properties of N-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide?
N-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide has a molecular weight of 901.13 g/mol, XLogP of 7.20, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide is sourced from PubChem (CID 10629559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).