[(1S,4R,6S,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate

About [(1S,4R,6S,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate

[(1S,4R,6S,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate (PubChem CID 123774830) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate.

Molecular Properties

Compound Name	[(1S,4R,6S,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate
PubChem CID	123774830
Molecular Formula	C32H43N3O6
Molecular Weight	565.71 g/mol
Exact Mass	565.32
IUPAC Name	[(1S,4R,6S,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate
SMILES	CC(=O)O[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)NCCC(=O)NCc4ccccc4)C[C@H]3/C=C\CCCCC[C@H](C)C(=O)N2C1
InChI	InChI=1S/C32H43N3O6/c1-22-11-7-4-3-5-10-14-25-18-32(25,19-28(37)27-17-26(41-23(2)36)21-35(27)30(22)39)31(40)33-16-15-29(38)34-20-24-12-8-6-9-13-24/h6,8-10,12-14,22,25-27H,3-5,7,11,15-21H2,1-2H3,(H,33,40)(H,34,38)/b14-10-/t22-,25+,26+,27-,32+/m0/s1
InChIKey	CFPKPOKSETUSBD-ZNORXYKZSA-N
XLogP	3.46
TPSA	121.88 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate (CID 123774830) is [(1S,4R,6S,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate.

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

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)NCCC(=O)NCc4ccccc4)C[C@H]3/C=C\CCCCC[C@H](C)C(=O)N2C1.

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

The InChIKey is CFPKPOKSETUSBD-ZNORXYKZSA-N. The full InChI is InChI=1S/C32H43N3O6/c1-22-11-7-4-3-5-10-14-25-18-32(25,19-28(37)27-17-26(41-23(2)36)21-35(27)30(22)39)31(40)33-16-15-29(38)34-20-24-12-8-6-9-13-24/h6,8-10,12-14,22,25-27H,3-5,7,11,15-21H2,1-2H3,(H,33,40)(H,34,38)/b14-10-/t22-,25+,26+,27-,32+/m0/s1.

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

[(1S,4R,6S,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate has a molecular weight of 565.71 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] acetate is sourced from PubChem (CID 123774830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).