(2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate

C28H29N5O7 — CID 58758597

IUPAC(2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate
SMILESCN(C(=O)OC(C)(C)C)c1nc2[nH]c(-c3cccc(COC(=O)OC4C(=O)CCC4=O)c3)cc2c2c1ncn2C
InChIInChI=1S/C28H29N5O7/c1-28(2,3)40-26(36)33(5)25-21-22(32(4)14-29-21)17-12-18(30-24(17)31-25)16-8-6-7-15(11-16)13-38-27(37)39-23-19(34)9-10-20(23)35/h6-8,11-12,14,23H,9-10,13H2,1-5H3,(H,30,31)
InChIKeyDOOIQZBOPKMTKO-UHFFFAOYSA-N
MW547.57 g/mol
LogP4.44
Rot. Bonds5

About (2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate

(2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate (PubChem CID 58758597) has the molecular formula C28H29N5O7 and a molecular weight of 547.57 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate.

Molecular Properties

Compound Name(2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate
PubChem CID58758597
Molecular FormulaC28H29N5O7
Molecular Weight547.57 g/mol
Exact Mass547.21
IUPAC Name(2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate
SMILESCN(C(=O)OC(C)(C)C)c1nc2[nH]c(-c3cccc(COC(=O)OC4C(=O)CCC4=O)c3)cc2c2c1ncn2C
InChIInChI=1S/C28H29N5O7/c1-28(2,3)40-26(36)33(5)25-21-22(32(4)14-29-21)17-12-18(30-24(17)31-25)16-8-6-7-15(11-16)13-38-27(37)39-23-19(34)9-10-20(23)35/h6-8,11-12,14,23H,9-10,13H2,1-5H3,(H,30,31)
InChIKeyDOOIQZBOPKMTKO-UHFFFAOYSA-N
XLogP4.44
TPSA145.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate?
The IUPAC name of (2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate (CID 58758597) is (2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate.
What is the SMILES notation for (2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate?
The canonical SMILES for (2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate is CN(C(=O)OC(C)(C)C)c1nc2[nH]c(-c3cccc(COC(=O)OC4C(=O)CCC4=O)c3)cc2c2c1ncn2C.
What is the InChIKey of (2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate?
The InChIKey is DOOIQZBOPKMTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O7/c1-28(2,3)40-26(36)33(5)25-21-22(32(4)14-29-21)17-12-18(30-24(17)31-25)16-8-6-7-15(11-16)13-38-27(37)39-23-19(34)9-10-20(23)35/h6-8,11-12,14,23H,9-10,13H2,1-5H3,(H,30,31).
What are the key properties of (2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate?
(2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate has a molecular weight of 547.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate is sourced from PubChem (CID 58758597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).