6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane

C24H44N4O6 — CID 161028250

IUPAC6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane
SMILESC.CCC(CC(CC(NC(=O)CCCC(C)C(N)=O)C(=O)NC(C)C)N1CCCC1=O)C(=O)O
InChIInChI=1S/C23H40N4O6.CH4/c1-5-16(23(32)33)12-17(27-11-7-10-20(27)29)13-18(22(31)25-14(2)3)26-19(28)9-6-8-15(4)21(24)30;/h14-18H,5-13H2,1-4H3,(H2,24,30)(H,25,31)(H,26,28)(H,32,33);1H4
InChIKeyTZGRYCGZPCAQES-UHFFFAOYSA-N
MW484.64 g/mol
LogP1.81
Rot. Bonds15

About 6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane

6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane (PubChem CID 161028250) has the molecular formula C24H44N4O6 and a molecular weight of 484.64 g/mol. Its IUPAC name is 6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane.

Molecular Properties

Compound Name6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane
PubChem CID161028250
Molecular FormulaC24H44N4O6
Molecular Weight484.64 g/mol
Exact Mass484.33
IUPAC Name6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane
SMILESC.CCC(CC(CC(NC(=O)CCCC(C)C(N)=O)C(=O)NC(C)C)N1CCCC1=O)C(=O)O
InChIInChI=1S/C23H40N4O6.CH4/c1-5-16(23(32)33)12-17(27-11-7-10-20(27)29)13-18(22(31)25-14(2)3)26-19(28)9-6-8-15(4)21(24)30;/h14-18H,5-13H2,1-4H3,(H2,24,30)(H,25,31)(H,26,28)(H,32,33);1H4
InChIKeyTZGRYCGZPCAQES-UHFFFAOYSA-N
XLogP1.81
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane with MolForge

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Related Compounds

(2R,4R,5R)-4-amino-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-2-carboxylic acid
CID 5329290
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-hexadecanoic acid
CID 44302022
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-octadecanoic acid
CID 44302043
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-undecanoic acid
CID 44302327
6-Methyl-4-[2-(6-methyl-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-heptanoylamino)-propionylamino]-heptanoic acid
CID 44324966
(R)-3-((S)-1-Dimethylcarbamoyl-2,2-dimethyl-propylcarbamoyl)-heptanoic acid
CID 44345896
(4R)-6-methyl-4-(2-oxopentadecanoylamino)heptanoic acid
CID 10216120
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-nonadecanoic acid
CID 10073353
cHexCO-Ile-Asp(pyrrol-1-yl)-Asp-Leu-OH
CID 56681804
2-[1-[[3-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoylamino]methyl]cyclohexyl]acetic acid
CID 76336013
(4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid
CID 10309020
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-heptadecanoic acid
CID 44302044

Frequently Asked Questions

What is the IUPAC name of 6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane?
The IUPAC name of 6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane (CID 161028250) is 6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane.
What is the SMILES notation for 6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane?
The canonical SMILES for 6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane is C.CCC(CC(CC(NC(=O)CCCC(C)C(N)=O)C(=O)NC(C)C)N1CCCC1=O)C(=O)O.
What is the InChIKey of 6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane?
The InChIKey is TZGRYCGZPCAQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O6.CH4/c1-5-16(23(32)33)12-17(27-11-7-10-20(27)29)13-18(22(31)25-14(2)3)26-19(28)9-6-8-15(4)21(24)30;/h14-18H,5-13H2,1-4H3,(H2,24,30)(H,25,31)(H,26,28)(H,32,33);1H4.
What are the key properties of 6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane?
6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane has a molecular weight of 484.64 g/mol, XLogP of 1.81, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane is sourced from PubChem (CID 161028250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).