6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide

C39H75N9O6 — CID 59409059

IUPAC6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide
SMILESNCCCCCC(=O)NCCCCC1CC(=O)NC(CCCCNC(=O)CCCCCN)CC(=O)NC(CCCCNC(=O)CCCCCN)CC(=O)N1
InChIInChI=1S/C39H75N9O6/c40-22-10-1-4-19-34(49)43-25-13-7-16-31-28-37(52)47-33(18-9-15-27-45-36(51)21-6-3-12-24-42)30-39(54)48-32(29-38(53)46-31)17-8-14-26-44-35(50)20-5-2-11-23-41/h31-33H,1-30,40-42H2,(H,43,49)(H,44,50)(H,45,51)(H,46,53)(H,47,52)(H,48,54)
InChIKeyXNHMMMPSZVIKLV-UHFFFAOYSA-N
MW766.09 g/mol
LogP2.04
Rot. Bonds30

About 6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide

6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide (PubChem CID 59409059) has the molecular formula C39H75N9O6 and a molecular weight of 766.09 g/mol. Its IUPAC name is 6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide
PubChem CID59409059
Molecular FormulaC39H75N9O6
Molecular Weight766.09 g/mol
Exact Mass765.58
IUPAC Name6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide
SMILESNCCCCCC(=O)NCCCCC1CC(=O)NC(CCCCNC(=O)CCCCCN)CC(=O)NC(CCCCNC(=O)CCCCCN)CC(=O)N1
InChIInChI=1S/C39H75N9O6/c40-22-10-1-4-19-34(49)43-25-13-7-16-31-28-37(52)47-33(18-9-15-27-45-36(51)21-6-3-12-24-42)30-39(54)48-32(29-38(53)46-31)17-8-14-26-44-35(50)20-5-2-11-23-41/h31-33H,1-30,40-42H2,(H,43,49)(H,44,50)(H,45,51)(H,46,53)(H,47,52)(H,48,54)
InChIKeyXNHMMMPSZVIKLV-UHFFFAOYSA-N
XLogP2.04
TPSA252.66 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.09
LogP ≤ 52.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide with MolForge

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Related Compounds

6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
N,N'-bis(7-aminoheptyl)pentanediamide
CID 86136288
13-amino-N-(6-aminohexyl)-6-oxotridecanamide
CID 157314658
6-amino-N-(5-amino-5-oxopentyl)hexanamide
CID 106235898
15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253
8-(8-aminooctanoylamino)octanoic acid
CID 16654921
5-amino-N-(11-oxododecyl)pentanamide
CID 171093439
N-(9-aminononyl)nonanamide
CID 154091260
5-amino-N-[5-(propanoylamino)pentyl]pentanamide
CID 170966361
6-amino-N-(4-sulfanylbutyl)hexanamide
CID 162689311
N-(4-aminobutyl)tetracosanamide
CID 171117181

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide?
The IUPAC name of 6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide (CID 59409059) is 6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide.
What is the SMILES notation for 6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide?
The canonical SMILES for 6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide is NCCCCCC(=O)NCCCCC1CC(=O)NC(CCCCNC(=O)CCCCCN)CC(=O)NC(CCCCNC(=O)CCCCCN)CC(=O)N1.
What is the InChIKey of 6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide?
The InChIKey is XNHMMMPSZVIKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75N9O6/c40-22-10-1-4-19-34(49)43-25-13-7-16-31-28-37(52)47-33(18-9-15-27-45-36(51)21-6-3-12-24-42)30-39(54)48-32(29-38(53)46-31)17-8-14-26-44-35(50)20-5-2-11-23-41/h31-33H,1-30,40-42H2,(H,43,49)(H,44,50)(H,45,51)(H,46,53)(H,47,52)(H,48,54).
What are the key properties of 6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide?
6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide has a molecular weight of 766.09 g/mol, XLogP of 2.04, 30 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide is sourced from PubChem (CID 59409059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).