N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide

C27H43N3O8 — CID 170391427

IUPACN-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide
SMILESCC(=O)CCC(CC(C)=O)NC(=O)C(CCC(C)=O)NC(=O)C(CCC(C)=O)NC(=O)C(C)CCC(C)=O
InChIInChI=1S/C27H43N3O8/c1-16(7-8-17(2)31)25(36)29-24(14-11-20(5)34)27(38)30-23(13-10-19(4)33)26(37)28-22(15-21(6)35)12-9-18(3)32/h16,22-24H,7-15H2,1-6H3,(H,28,37)(H,29,36)(H,30,38)
InChIKeyRNVVEWIOOTUOII-UHFFFAOYSA-N
MW537.65 g/mol
LogP1.53
Rot. Bonds20

About N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide

N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide (PubChem CID 170391427) has the molecular formula C27H43N3O8 and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide.

Molecular Properties

Compound NameN-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide
PubChem CID170391427
Molecular FormulaC27H43N3O8
Molecular Weight537.65 g/mol
Exact Mass537.31
IUPAC NameN-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide
SMILESCC(=O)CCC(CC(C)=O)NC(=O)C(CCC(C)=O)NC(=O)C(CCC(C)=O)NC(=O)C(C)CCC(C)=O
InChIInChI=1S/C27H43N3O8/c1-16(7-8-17(2)31)25(36)29-24(14-11-20(5)34)27(38)30-23(13-10-19(4)33)26(37)28-22(15-21(6)35)12-9-18(3)32/h16,22-24H,7-15H2,1-6H3,(H,28,37)(H,29,36)(H,30,38)
InChIKeyRNVVEWIOOTUOII-UHFFFAOYSA-N
XLogP1.53
TPSA172.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide with MolForge

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Related Compounds

N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415565
N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415474
4-[(2-amino-5-oxohexanoyl)amino]-N-(2,6-dioxoheptan-3-yl)-6-oxoheptanamide
CID 170391351
2-methyl-N-[4-[[2-[(2-methyl-5-oxohexanoyl)amino]-5-oxohexanoyl]amino]-6-oxohexyl]-5-oxohexanamide
CID 170391599
N-[1-(2,7-dioxooctan-4-ylamino)-1,6-dioxoheptan-3-yl]-3-(methylamino)-6-oxoheptanamide
CID 170415407
(2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide
CID 59844266
N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one
CID 170597961
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-[[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
(4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid
CID 170261624
2-methyl-4-oxo-N-propan-2-ylpentanamide
CID 88915731
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide?
The IUPAC name of 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) is N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide.
What is the SMILES notation for N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide?
The canonical SMILES for N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide is CC(=O)CCC(CC(C)=O)NC(=O)C(CCC(C)=O)NC(=O)C(CCC(C)=O)NC(=O)C(C)CCC(C)=O.
What is the InChIKey of N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide?
The InChIKey is RNVVEWIOOTUOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O8/c1-16(7-8-17(2)31)25(36)29-24(14-11-20(5)34)27(38)30-23(13-10-19(4)33)26(37)28-22(15-21(6)35)12-9-18(3)32/h16,22-24H,7-15H2,1-6H3,(H,28,37)(H,29,36)(H,30,38).
What are the key properties of N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide?
N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide has a molecular weight of 537.65 g/mol, XLogP of 1.53, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide is sourced from PubChem (CID 170391427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).