ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate

C26H32N2O8 — CID 102404893

IUPACethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1cc2c(cc1C[C@H](NC(C)=O)C(=O)OCC)C(=O)C(C)=C(C)C2=O)NC(C)=O
InChIInChI=1S/C26H32N2O8/c1-7-35-25(33)21(27-15(5)29)11-17-9-19-20(24(32)14(4)13(3)23(19)31)10-18(17)12-22(28-16(6)30)26(34)36-8-2/h9-10,21-22H,7-8,11-12H2,1-6H3,(H,27,29)(H,28,30)/t21-,22-/m0/s1
InChIKeyABHVUKZEWIPQGZ-VXKWHMMOSA-N
MW500.55 g/mol
LogP1.62
Rot. Bonds10

About ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate

ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate (PubChem CID 102404893) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate
PubChem CID102404893
Molecular FormulaC26H32N2O8
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Nameethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1cc2c(cc1C[C@H](NC(C)=O)C(=O)OCC)C(=O)C(C)=C(C)C2=O)NC(C)=O
InChIInChI=1S/C26H32N2O8/c1-7-35-25(33)21(27-15(5)29)11-17-9-19-20(24(32)14(4)13(3)23(19)31)10-18(17)12-22(28-16(6)30)26(34)36-8-2/h9-10,21-22H,7-8,11-12H2,1-6H3,(H,27,29)(H,28,30)/t21-,22-/m0/s1
InChIKeyABHVUKZEWIPQGZ-VXKWHMMOSA-N
XLogP1.62
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate?
The IUPAC name of ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate (CID 102404893) is ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate is CCOC(=O)[C@H](Cc1cc2c(cc1C[C@H](NC(C)=O)C(=O)OCC)C(=O)C(C)=C(C)C2=O)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate?
The InChIKey is ABHVUKZEWIPQGZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-7-35-25(33)21(27-15(5)29)11-17-9-19-20(24(32)14(4)13(3)23(19)31)10-18(17)12-22(28-16(6)30)26(34)36-8-2/h9-10,21-22H,7-8,11-12H2,1-6H3,(H,27,29)(H,28,30)/t21-,22-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate?
ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate has a molecular weight of 500.55 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate is sourced from PubChem (CID 102404893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).