4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid

C23H38N2O9 — CID 3148002

IUPAC4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O
InChIInChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyZZHGKGQIPZGFLE-UHFFFAOYSA-N
MW486.56 g/mol
LogP1.14
Rot. Bonds8

About 4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid

4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid (PubChem CID 3148002) has the molecular formula C23H38N2O9 and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid
PubChem CID3148002
Molecular FormulaC23H38N2O9
Molecular Weight486.56 g/mol
Exact Mass486.26
IUPAC Name4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O
InChIInChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyZZHGKGQIPZGFLE-UHFFFAOYSA-N
XLogP1.14
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid with MolForge

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Related Compounds

4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3523922
N-[1-(2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3523918
(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
CID 117064517
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 54018653
3-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoic acid
CID 2129839
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18236933
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
ethyl 4-[[(2R)-2-[[(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoyl]amino]benzoate
CID 163072282
(1R,2R,6S,8R,9R)-N-(3-hydroxypropyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11901024
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 11181944
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18492442
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18298736

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid (CID 3148002) is 4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid is CC(C)CC(NC(=O)C(NC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid?
The InChIKey is ZZHGKGQIPZGFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid?
4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid has a molecular weight of 486.56 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid is sourced from PubChem (CID 3148002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).