N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide

C37H76N10O5 — CID 170415685

IUPACN-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide
SMILESCNCCCC(CC(=O)NCCCC(CC(C)=O)NC(=O)CC(CCCNC(=O)CC(CCCNC)NC)NC(=O)CC(CCCNC)NC)NC
InChIInChI=1S/C37H76N10O5/c1-28(48)23-32(16-11-21-44-34(49)24-29(41-5)13-8-18-38-2)46-37(52)27-33(47-36(51)26-31(43-7)15-10-20-40-4)17-12-22-45-35(50)25-30(42-6)14-9-19-39-3/h29-33,38-43H,8-27H2,1-7H3,(H,44,49)(H,45,50)(H,46,52)(H,47,51)
InChIKeyDQFAZOSZETXOJM-UHFFFAOYSA-N
MW741.08 g/mol
LogP0.05
Rot. Bonds35

About N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide

N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide (PubChem CID 170415685) has the molecular formula C37H76N10O5 and a molecular weight of 741.08 g/mol. Its IUPAC name is N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide.

Molecular Properties

Compound NameN-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide
PubChem CID170415685
Molecular FormulaC37H76N10O5
Molecular Weight741.08 g/mol
Exact Mass740.60
IUPAC NameN-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide
SMILESCNCCCC(CC(=O)NCCCC(CC(C)=O)NC(=O)CC(CCCNC(=O)CC(CCCNC)NC)NC(=O)CC(CCCNC)NC)NC
InChIInChI=1S/C37H76N10O5/c1-28(48)23-32(16-11-21-44-34(49)24-29(41-5)13-8-18-38-2)46-37(52)27-33(47-36(51)26-31(43-7)15-10-20-40-4)17-12-22-45-35(50)25-30(42-6)14-9-19-39-3/h29-33,38-43H,8-27H2,1-7H3,(H,44,49)(H,45,50)(H,46,52)(H,47,51)
InChIKeyDQFAZOSZETXOJM-UHFFFAOYSA-N
XLogP0.05
TPSA205.65 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.08
LogP ≤ 50.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide
CID 170598122
3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide
CID 170598084
N-[1-(2,7-dioxooctan-4-ylamino)-1,6-dioxoheptan-3-yl]-3-(methylamino)-6-oxoheptanamide
CID 170415407
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
N-[6-(2,7-dioxotridecan-4-ylamino)-4-[[3-methyl-6-(methylamino)hexanoyl]amino]-6-oxohexyl]-3-methylheptanamide;manganese
CID 170598024
N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide
CID 170598047
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
2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 170598016
N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide
CID 59438924
4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide
CID 170415561
N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one
CID 170597961

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide?
The IUPAC name of N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide (CID 170415685) is N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide.
What is the SMILES notation for N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide?
The canonical SMILES for N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide is CNCCCC(CC(=O)NCCCC(CC(C)=O)NC(=O)CC(CCCNC(=O)CC(CCCNC)NC)NC(=O)CC(CCCNC)NC)NC.
What is the InChIKey of N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide?
The InChIKey is DQFAZOSZETXOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N10O5/c1-28(48)23-32(16-11-21-44-34(49)24-29(41-5)13-8-18-38-2)46-37(52)27-33(47-36(51)26-31(43-7)15-10-20-40-4)17-12-22-45-35(50)25-30(42-6)14-9-19-39-3/h29-33,38-43H,8-27H2,1-7H3,(H,44,49)(H,45,50)(H,46,52)(H,47,51).
What are the key properties of N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide?
N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide has a molecular weight of 741.08 g/mol, XLogP of 0.05, 35 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide is sourced from PubChem (CID 170415685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).