N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide

C27H44N4O8 — CID 170415565

IUPACN-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide
SMILESCNC(CCC(C)=O)C(=O)NC(CCC(C)=O)C(=O)NC(CCC(=O)NC(CCC(C)=O)C(C)=O)CC(C)=O
InChIInChI=1S/C27H44N4O8/c1-16(32)7-11-22(20(5)36)30-25(37)14-10-21(15-19(4)35)29-27(39)24(13-9-18(3)34)31-26(38)23(28-6)12-8-17(2)33/h21-24,28H,7-15H2,1-6H3,(H,29,39)(H,30,37)(H,31,38)
InChIKeyLEZCRGICXBHEJW-UHFFFAOYSA-N
MW552.67 g/mol
LogP0.48
Rot. Bonds21

About N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide

N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide (PubChem CID 170415565) has the molecular formula C27H44N4O8 and a molecular weight of 552.67 g/mol. Its IUPAC name is N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide.

Molecular Properties

Compound NameN-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide
PubChem CID170415565
Molecular FormulaC27H44N4O8
Molecular Weight552.67 g/mol
Exact Mass552.32
IUPAC NameN-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide
SMILESCNC(CCC(C)=O)C(=O)NC(CCC(C)=O)C(=O)NC(CCC(=O)NC(CCC(C)=O)C(C)=O)CC(C)=O
InChIInChI=1S/C27H44N4O8/c1-16(32)7-11-22(20(5)36)30-25(37)14-10-21(15-19(4)35)29-27(39)24(13-9-18(3)34)31-26(38)23(28-6)12-8-17(2)33/h21-24,28H,7-15H2,1-6H3,(H,29,39)(H,30,37)(H,31,38)
InChIKeyLEZCRGICXBHEJW-UHFFFAOYSA-N
XLogP0.48
TPSA184.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415474
4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide
CID 170415561
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
4-[(2-amino-5-oxohexanoyl)amino]-N-(2,6-dioxoheptan-3-yl)-6-oxoheptanamide
CID 170391351
N-[1-(2,7-dioxooctan-4-ylamino)-1,6-dioxoheptan-3-yl]-3-(methylamino)-6-oxoheptanamide
CID 170415407
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-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one
CID 170597961
(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
2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid
CID 159142858
N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
CID 59449931
N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine
CID 170598036
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide?
The IUPAC name of N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide (CID 170415565) is N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide.
What is the SMILES notation for N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide?
The canonical SMILES for N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide is CNC(CCC(C)=O)C(=O)NC(CCC(C)=O)C(=O)NC(CCC(=O)NC(CCC(C)=O)C(C)=O)CC(C)=O.
What is the InChIKey of N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide?
The InChIKey is LEZCRGICXBHEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O8/c1-16(32)7-11-22(20(5)36)30-25(37)14-10-21(15-19(4)35)29-27(39)24(13-9-18(3)34)31-26(38)23(28-6)12-8-17(2)33/h21-24,28H,7-15H2,1-6H3,(H,29,39)(H,30,37)(H,31,38).
What are the key properties of N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide?
N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide has a molecular weight of 552.67 g/mol, XLogP of 0.48, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide is sourced from PubChem (CID 170415565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).