bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate

C30H27N3O10 — CID 20593281

IUPACbis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate
SMILESO=C(CC(NC(=O)OCc1ccccc1)C(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O)ON1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C30H27N3O10/c34-20(42-32-25(35)21-15-6-7-16(10-15)22(21)26(32)36)12-19(31-30(40)41-13-14-4-2-1-3-5-14)29(39)43-33-27(37)23-17-8-9-18(11-17)24(23)28(33)38/h1-9,15-19,21-24H,10-13H2,(H,31,40)
InChIKeyULMJKBDNHVCVPZ-UHFFFAOYSA-N
MW589.56 g/mol
LogP1.20
Rot. Bonds8

About bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate

bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate (PubChem CID 20593281) has the molecular formula C30H27N3O10 and a molecular weight of 589.56 g/mol. Its IUPAC name is bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate.

Molecular Properties

Compound Namebis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate
PubChem CID20593281
Molecular FormulaC30H27N3O10
Molecular Weight589.56 g/mol
Exact Mass589.17
IUPAC Namebis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate
SMILESO=C(CC(NC(=O)OCc1ccccc1)C(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O)ON1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C30H27N3O10/c34-20(42-32-25(35)21-15-6-7-16(10-15)22(21)26(32)36)12-19(31-30(40)41-13-14-4-2-1-3-5-14)29(39)43-33-27(37)23-17-8-9-18(11-17)24(23)28(33)38/h1-9,15-19,21-24H,10-13H2,(H,31,40)
InChIKeyULMJKBDNHVCVPZ-UHFFFAOYSA-N
XLogP1.20
TPSA165.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.56
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
CID 6542016
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate
CID 50876979
benzyl N-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]carbamate
CID 50876966
benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate
CID 98147186
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4196318
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate?
The IUPAC name of bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate (CID 20593281) is bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate.
What is the SMILES notation for bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate?
The canonical SMILES for bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate is O=C(CC(NC(=O)OCc1ccccc1)C(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O)ON1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate?
The InChIKey is ULMJKBDNHVCVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O10/c34-20(42-32-25(35)21-15-6-7-16(10-15)22(21)26(32)36)12-19(31-30(40)41-13-14-4-2-1-3-5-14)29(39)43-33-27(37)23-17-8-9-18(11-17)24(23)28(33)38/h1-9,15-19,21-24H,10-13H2,(H,31,40).
What are the key properties of bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate?
bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate has a molecular weight of 589.56 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 20593281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).