[(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

About [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 71002860) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name	[(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
PubChem CID	71002860
Molecular Formula	C28H36N4O5
Molecular Weight	508.62 g/mol
Exact Mass	508.27
IUPAC Name	[(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
SMILES	C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(N)=O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChI	InChI=1S/C28H36N4O5/c1-18-9-5-3-2-4-6-12-21-14-28(21,26(29)35)30-24(33)23-13-22(17-32(23)25(18)34)37-27(36)31-15-19-10-7-8-11-20(19)16-31/h6-8,10-12,18,21-23H,2-5,9,13-17H2,1H3,(H2,29,35)(H,30,33)/b12-6-/t18-,21+,22+,23-,28+/m0/s1
InChIKey	LXHRFRZNDRRDED-DWXGJFDHSA-N
XLogP	2.62
TPSA	122.04 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 71002860) is [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(N)=O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is LXHRFRZNDRRDED-DWXGJFDHSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-18-9-5-3-2-4-6-12-21-14-28(21,26(29)35)30-24(33)23-13-22(17-32(23)25(18)34)37-27(36)31-15-19-10-7-8-11-20(19)16-31/h6-8,10-12,18,21-23H,2-5,9,13-17H2,1H3,(H2,29,35)(H,30,33)/b12-6-/t18-,21+,22+,23-,28+/m0/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 71002860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).