6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid

C29H46N4O10 — CID 170615694

IUPAC6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid
SMILESCCOC(=O)C(N)CCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)CC1=CCC(C)(OC)C=C1)C(=O)OCC)C(=O)O
InChIInChI=1S/C29H46N4O10/c1-6-42-27(39)20(30)9-8-10-21(26(37)38)32-23(34)12-11-22(28(40)43-7-2)33-25(36)18(3)31-24(35)17-19-13-15-29(4,41-5)16-14-19/h13-15,18,20-22H,6-12,16-17,30H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)(H,37,38)
InChIKeyDXGFKEACGPFLEU-UHFFFAOYSA-N
MW610.71 g/mol
LogP0.63
Rot. Bonds19

About 6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid

6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid (PubChem CID 170615694) has the molecular formula C29H46N4O10 and a molecular weight of 610.71 g/mol. Its IUPAC name is 6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid
PubChem CID170615694
Molecular FormulaC29H46N4O10
Molecular Weight610.71 g/mol
Exact Mass610.32
IUPAC Name6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid
SMILESCCOC(=O)C(N)CCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)CC1=CCC(C)(OC)C=C1)C(=O)OCC)C(=O)O
InChIInChI=1S/C29H46N4O10/c1-6-42-27(39)20(30)9-8-10-21(26(37)38)32-23(34)12-11-22(28(40)43-7-2)33-25(36)18(3)31-24(35)17-19-13-15-29(4,41-5)16-14-19/h13-15,18,20-22H,6-12,16-17,30H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)(H,37,38)
InChIKeyDXGFKEACGPFLEU-UHFFFAOYSA-N
XLogP0.63
TPSA212.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.71
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate
CID 170615663
(2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid
CID 118668639
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
CID 21119320
(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 14210835
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid
CID 11998372
(2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
CID 71604314
2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid
CID 170615655
ethyl 2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoate
CID 72570963
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 177284966

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid?
The IUPAC name of 6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid (CID 170615694) is 6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid.
What is the SMILES notation for 6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid?
The canonical SMILES for 6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid is CCOC(=O)C(N)CCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)CC1=CCC(C)(OC)C=C1)C(=O)OCC)C(=O)O.
What is the InChIKey of 6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid?
The InChIKey is DXGFKEACGPFLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O10/c1-6-42-27(39)20(30)9-8-10-21(26(37)38)32-23(34)12-11-22(28(40)43-7-2)33-25(36)18(3)31-24(35)17-19-13-15-29(4,41-5)16-14-19/h13-15,18,20-22H,6-12,16-17,30H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)(H,37,38).
What are the key properties of 6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid?
6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid has a molecular weight of 610.71 g/mol, XLogP of 0.63, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-ethoxy-2-[[5-ethoxy-4-[2-[[2-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]propanoylamino]-5-oxopentanoyl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 170615694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).