methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

C28H29N3O6 — CID 10505666

About methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 10505666) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
• PubChem CID: 10505666
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1)C3=CC2=O
• InChI: InChI=1S/C28H29N3O6/c1-15-22(25(34)36-5)23-24(29-15)19(32)12-20-28(23)13-17(28)14-31(20)21(33)11-8-16-6-9-18(10-7-16)30-26(35)37-27(2,3)4/h6-12,17,29H,13-14H2,1-5H3,(H,30,35)/b11-8+/t17-,28+/m1/s1
• InChIKey: JPSWMKPKZAWNQB-QOJVVGPKSA-N
• XLogP: 4.35
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

The IUPAC name of methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 10505666) is methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

What is the SMILES notation for methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

The canonical SMILES for methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1)C3=CC2=O.

What is the InChIKey of methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

The InChIKey is JPSWMKPKZAWNQB-QOJVVGPKSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-15-22(25(34)36-5)23-24(29-15)19(32)12-20-28(23)13-17(28)14-31(20)21(33)11-8-16-6-9-18(10-7-16)30-26(35)37-27(2,3)4/h6-12,17,29H,13-14H2,1-5H3,(H,30,35)/b11-8+/t17-,28+/m1/s1.

What are the key properties of methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is sourced from PubChem (CID 10505666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).