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

C38H59N7O4 — CID 10580398

IUPAC6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide
SMILESCN(CCCCCCCCN(C)C(=O)CCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIInChI=1S/C38H59N7O4/c1-43(34(46)22-9-7-13-25-39)29-15-5-3-4-6-16-30-44(2)35(47)23-10-8-14-26-40-27-18-24-36(48)45-33-21-12-11-19-31(33)38(49)42-32-20-17-28-41-37(32)45/h11-12,17,19-21,28,40H,3-10,13-16,18,22-27,29-30,39H2,1-2H3,(H,42,49)
InChIKeyNMSVVRJCPKYLQQ-UHFFFAOYSA-N
MW677.94 g/mol
LogP6.02
Rot. Bonds24

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

6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide (PubChem CID 10580398) has the molecular formula C38H59N7O4 and a molecular weight of 677.94 g/mol. Its IUPAC name is 6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide.

Molecular Properties

Compound Name6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide
PubChem CID10580398
Molecular FormulaC38H59N7O4
Molecular Weight677.94 g/mol
Exact Mass677.46
IUPAC Name6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide
SMILESCN(CCCCCCCCN(C)C(=O)CCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIInChI=1S/C38H59N7O4/c1-43(34(46)22-9-7-13-25-39)29-15-5-3-4-6-16-30-44(2)35(47)23-10-8-14-26-40-27-18-24-36(48)45-33-21-12-11-19-31(33)38(49)42-32-20-17-28-41-37(32)45/h11-12,17,19-21,28,40H,3-10,13-16,18,22-27,29-30,39H2,1-2H3,(H,42,49)
InChIKeyNMSVVRJCPKYLQQ-UHFFFAOYSA-N
XLogP6.02
TPSA140.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.94
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide?
The IUPAC name of 6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide (CID 10580398) is 6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide.
What is the SMILES notation for 6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide?
The canonical SMILES for 6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide is CN(CCCCCCCCN(C)C(=O)CCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN.
What is the InChIKey of 6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide?
The InChIKey is NMSVVRJCPKYLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N7O4/c1-43(34(46)22-9-7-13-25-39)29-15-5-3-4-6-16-30-44(2)35(47)23-10-8-14-26-40-27-18-24-36(48)45-33-21-12-11-19-31(33)38(49)42-32-20-17-28-41-37(32)45/h11-12,17,19-21,28,40H,3-10,13-16,18,22-27,29-30,39H2,1-2H3,(H,42,49).
What are the key properties of 6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide?
6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide has a molecular weight of 677.94 g/mol, XLogP of 6.02, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide is sourced from PubChem (CID 10580398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).