ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate

C29H56N4O8 — CID 170615663

IUPACethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate
SMILESCC.CCOC(=O)C(N)CCCC(CO)NC(=O)CCC(NC(=O)C(C)NC(=O)CC(C)CC(C)C)C(=O)OCC
InChIInChI=1S/C27H50N4O8.C2H6/c1-7-38-26(36)21(28)11-9-10-20(16-32)30-23(33)13-12-22(27(37)39-8-2)31-25(35)19(6)29-24(34)15-18(5)14-17(3)4;1-2/h17-22,32H,7-16,28H2,1-6H3,(H,29,34)(H,30,33)(H,31,35);1-2H3
InChIKeyMNSYFZOOWSGSBU-UHFFFAOYSA-N
MW588.79 g/mol
LogP1.96
Rot. Bonds20

About ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate

ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate (PubChem CID 170615663) has the molecular formula C29H56N4O8 and a molecular weight of 588.79 g/mol. Its IUPAC name is ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate.

Molecular Properties

Compound Nameethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate
PubChem CID170615663
Molecular FormulaC29H56N4O8
Molecular Weight588.79 g/mol
Exact Mass588.41
IUPAC Nameethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate
SMILESCC.CCOC(=O)C(N)CCCC(CO)NC(=O)CCC(NC(=O)C(C)NC(=O)CC(C)CC(C)C)C(=O)OCC
InChIInChI=1S/C27H50N4O8.C2H6/c1-7-38-26(36)21(28)11-9-10-20(16-32)30-23(33)13-12-22(27(37)39-8-2)31-25(35)19(6)29-24(34)15-18(5)14-17(3)4;1-2/h17-22,32H,7-16,28H2,1-6H3,(H,29,34)(H,30,33)(H,31,35);1-2H3
InChIKeyMNSYFZOOWSGSBU-UHFFFAOYSA-N
XLogP1.96
TPSA186.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.79
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

ethyl 2-(3,5-dimethylhexanoylamino)propanoate
CID 71879687
ethyl 2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoate
CID 72570963
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate
CID 135301381
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
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
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-(5-aminohexanoylamino)propanoate
CID 82851561
N-[(2S)-1-[[(2S)-1-hydroxyhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]octanamide
CID 15021468
2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoic acid
CID 87554672
(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 14210835
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate?
The IUPAC name of ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate (CID 170615663) is ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate.
What is the SMILES notation for ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate?
The canonical SMILES for ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate is CC.CCOC(=O)C(N)CCCC(CO)NC(=O)CCC(NC(=O)C(C)NC(=O)CC(C)CC(C)C)C(=O)OCC.
What is the InChIKey of ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate?
The InChIKey is MNSYFZOOWSGSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O8.C2H6/c1-7-38-26(36)21(28)11-9-10-20(16-32)30-23(33)13-12-22(27(37)39-8-2)31-25(35)19(6)29-24(34)15-18(5)14-17(3)4;1-2/h17-22,32H,7-16,28H2,1-6H3,(H,29,34)(H,30,33)(H,31,35);1-2H3.
What are the key properties of ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate?
ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate has a molecular weight of 588.79 g/mol, XLogP of 1.96, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate is sourced from PubChem (CID 170615663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).