methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate

C33H43ClN4O7 — CID 143418706

About methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate

methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate (PubChem CID 143418706) has the molecular formula C33H43ClN4O7 and a molecular weight of 643.18 g/mol. Its IUPAC name is methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate
• PubChem CID: 143418706
• Molecular Formula: C33H43ClN4O7
• Molecular Weight: 643.18 g/mol
• Exact Mass: 642.28
• IUPAC Name: methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate
• SMILES: COC(=O)[C@@]12CC1(C)/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CC(c4cccc(Cl)c4)=NO3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C33H43ClN4O7/c1-30(2,3)44-29(42)35-23-14-9-7-6-8-10-15-31(4)19-33(31,28(41)43-5)36-26(39)25-18-32(20-38(25)27(23)40)17-24(37-45-32)21-12-11-13-22(34)16-21/h10-13,15-16,23,25H,6-9,14,17-20H2,1-5H3,(H,35,42)(H,36,39)/b15-10-/t23-,25-,31?,32+,33-/m0/s1
• InChIKey: PLSGZPQQYMVBJV-BNZQGVFOSA-N
• XLogP: 4.66
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.18
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate?

The IUPAC name of methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate (CID 143418706) is methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate.

What is the SMILES notation for methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate?

The canonical SMILES for methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate is COC(=O)[C@@]12CC1(C)/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CC(c4cccc(Cl)c4)=NO3)C[C@H]1C(=O)N2.

What is the InChIKey of methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate?

The InChIKey is PLSGZPQQYMVBJV-BNZQGVFOSA-N. The full InChI is InChI=1S/C33H43ClN4O7/c1-30(2,3)44-29(42)35-23-14-9-7-6-8-10-15-31(4)19-33(31,28(41)43-5)36-26(39)25-18-32(20-38(25)27(23)40)17-24(37-45-32)21-12-11-13-22(34)16-21/h10-13,15-16,23,25H,6-9,14,17-20H2,1-5H3,(H,35,42)(H,36,39)/b15-10-/t23-,25-,31?,32+,33-/m0/s1.

What are the key properties of methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate?

methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate has a molecular weight of 643.18 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,7Z,14S,18S)-3'-(3-chlorophenyl)-6-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylate is sourced from PubChem (CID 143418706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).