methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate

C22H34N2O6 — CID 4303271

IUPACmethyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CC12CC3CC(C1)CC(CC(=O)NC(C)C(=O)OC)(C3)C2
InChIInChI=1S/C22H34N2O6/c1-13(19(27)29-3)23-17(25)10-21-6-15-5-16(7-21)9-22(8-15,12-21)11-18(26)24-14(2)20(28)30-4/h13-16H,5-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyRPVWEBKXXHYZSV-UHFFFAOYSA-N
MW422.52 g/mol
LogP1.71
Rot. Bonds8

About methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate

methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate (PubChem CID 4303271) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate
PubChem CID4303271
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Namemethyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CC12CC3CC(C1)CC(CC(=O)NC(C)C(=O)OC)(C3)C2
InChIInChI=1S/C22H34N2O6/c1-13(19(27)29-3)23-17(25)10-21-6-15-5-16(7-21)9-22(8-15,12-21)11-18(26)24-14(2)20(28)30-4/h13-16H,5-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyRPVWEBKXXHYZSV-UHFFFAOYSA-N
XLogP1.71
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate (CID 4303271) is methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate is COC(=O)C(C)NC(=O)CC12CC3CC(C1)CC(CC(=O)NC(C)C(=O)OC)(C3)C2.
What is the InChIKey of methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate?
The InChIKey is RPVWEBKXXHYZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-13(19(27)29-3)23-17(25)10-21-6-15-5-16(7-21)9-22(8-15,12-21)11-18(26)24-14(2)20(28)30-4/h13-16H,5-12H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate?
methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate has a molecular weight of 422.52 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate is sourced from PubChem (CID 4303271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).