methyl (1S,4R,6S,14S,18S)-3'-(3-chlorophenyl)-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

C32H41ClN4O7 — CID 91227861

About methyl (1S,4R,6S,14S,18S)-3'-(3-chlorophenyl)-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,6S,14S,18S)-3'-(3-chlorophenyl)-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 91227861) has the molecular formula C32H41ClN4O7 and a molecular weight of 629.15 g/mol. Its IUPAC name is methyl (1S,4R,6S,14S,18S)-3'-(3-chlorophenyl)-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,6S,14S,18S)-3'-(3-chlorophenyl)-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: 91227861
• Molecular Formula: C32H41ClN4O7
• Molecular Weight: 629.15 g/mol
• Exact Mass: 628.27
• IUPAC Name: methyl (1S,4R,6S,14S,18S)-3'-(3-chlorophenyl)-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@@]12C[C@H]1C=CCCCCC[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/C32H41ClN4O7/c1-30(2,3)43-29(41)34-23-14-9-7-5-6-8-12-21-16-32(21,28(40)42-4)35-26(38)25-18-31(19-37(25)27(23)39)17-24(36-44-31)20-11-10-13-22(33)15-20/h8,10-13,15,21,23,25H,5-7,9,14,16-19H2,1-4H3,(H,34,41)(H,35,38)/t21-,23+,25+,31-,32-/m1/s1
• InChIKey: ZJPDGOLQYWNMMW-HLMNYOFPSA-N
• XLogP: 4.27
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.15
LogP ≤ 5	4.27
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,6S,14S,18S)-3'-(3-chlorophenyl)-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,6S,14S,18S)-3'-(3-chlorophenyl)-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 91227861) is methyl (1S,4R,6S,14S,18S)-3'-(3-chlorophenyl)-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,6S,14S,18S)-3'-(3-chlorophenyl)-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,6S,14S,18S)-3'-(3-chlorophenyl)-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@@]12C[C@H]1C=CCCCCC[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,6S,14S,18S)-3'-(3-chlorophenyl)-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 ZJPDGOLQYWNMMW-HLMNYOFPSA-N. The full InChI is InChI=1S/C32H41ClN4O7/c1-30(2,3)43-29(41)34-23-14-9-7-5-6-8-12-21-16-32(21,28(40)42-4)35-26(38)25-18-31(19-37(25)27(23)39)17-24(36-44-31)20-11-10-13-22(33)15-20/h8,10-13,15,21,23,25H,5-7,9,14,16-19H2,1-4H3,(H,34,41)(H,35,38)/t21-,23+,25+,31-,32-/m1/s1.

What are the key properties of methyl (1S,4R,6S,14S,18S)-3'-(3-chlorophenyl)-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,6S,14S,18S)-3'-(3-chlorophenyl)-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 629.15 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,6S,14S,18S)-3'-(3-chlorophenyl)-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 91227861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).