N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide

C37H72N8O6 — CID 170597975

IUPACN-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide
SMILESCNCCCC(C)CC(=O)NC(CCCNC)CC(=O)NC(CCCNC)CC(=O)NC(CCCNC)CC(=O)NC(CCC(C)=O)CC(C)=O
InChIInChI=1S/C37H72N8O6/c1-27(12-8-18-38-4)22-34(48)42-30(13-9-19-39-5)24-35(49)43-31(14-10-20-40-6)25-36(50)44-32(15-11-21-41-7)26-37(51)45-33(23-29(3)47)17-16-28(2)46/h27,30-33,38-41H,8-26H2,1-7H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyJMCVRSSJOUENFM-UHFFFAOYSA-N
MW725.03 g/mol
LogP1.47
Rot. Bonds33

About N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide

N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide (PubChem CID 170597975) has the molecular formula C37H72N8O6 and a molecular weight of 725.03 g/mol. Its IUPAC name is N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide.

Molecular Properties

Compound NameN-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide
PubChem CID170597975
Molecular FormulaC37H72N8O6
Molecular Weight725.03 g/mol
Exact Mass724.56
IUPAC NameN-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide
SMILESCNCCCC(C)CC(=O)NC(CCCNC)CC(=O)NC(CCCNC)CC(=O)NC(CCCNC)CC(=O)NC(CCC(C)=O)CC(C)=O
InChIInChI=1S/C37H72N8O6/c1-27(12-8-18-38-4)22-34(48)42-30(13-9-19-39-5)24-35(49)43-31(14-10-20-40-6)25-36(50)44-32(15-11-21-41-7)26-37(51)45-33(23-29(3)47)17-16-28(2)46/h27,30-33,38-41H,8-26H2,1-7H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyJMCVRSSJOUENFM-UHFFFAOYSA-N
XLogP1.47
TPSA198.66 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.03
LogP ≤ 51.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide with MolForge

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Related Compounds

N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide
CID 170598047
N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide
CID 170415525
3-methyl-N-[1-oxo-1-[[1-oxo-1-[[1-oxo-1-(2-oxononan-4-ylamino)octan-3-yl]amino]octan-3-yl]amino]octan-3-yl]octanamide
CID 170391705
N-[6-(2,7-dioxotridecan-4-ylamino)-4-[[3-methyl-6-(methylamino)hexanoyl]amino]-6-oxohexyl]-3-methylheptanamide;manganese
CID 170598024
N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide
CID 170415685
N-[1-(2,7-dioxooctan-4-ylamino)-1,6-dioxoheptan-3-yl]-3-(methylamino)-6-oxoheptanamide
CID 170415407
3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide
CID 170598084
3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide
CID 170598122
4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide
CID 170415561
(5S)-5-methyl-7-(methylamino)heptan-2-one
CID 89328211
N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide
CID 170391427
N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415474

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide?
The IUPAC name of N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide (CID 170597975) is N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide.
What is the SMILES notation for N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide?
The canonical SMILES for N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide is CNCCCC(C)CC(=O)NC(CCCNC)CC(=O)NC(CCCNC)CC(=O)NC(CCCNC)CC(=O)NC(CCC(C)=O)CC(C)=O.
What is the InChIKey of N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide?
The InChIKey is JMCVRSSJOUENFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72N8O6/c1-27(12-8-18-38-4)22-34(48)42-30(13-9-19-39-5)24-35(49)43-31(14-10-20-40-6)25-36(50)44-32(15-11-21-41-7)26-37(51)45-33(23-29(3)47)17-16-28(2)46/h27,30-33,38-41H,8-26H2,1-7H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51).
What are the key properties of N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide?
N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide has a molecular weight of 725.03 g/mol, XLogP of 1.47, 33 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide is sourced from PubChem (CID 170597975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).