tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate

C34H44ClN5O8S — CID 58331664

About tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate (PubChem CID 58331664) has the molecular formula C34H44ClN5O8S and a molecular weight of 718.27 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate
• PubChem CID: 58331664
• Molecular Formula: C34H44ClN5O8S
• Molecular Weight: 718.27 g/mol
• Exact Mass: 717.26
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@]3(CC(c4cccc(Cl)c4)=NO3)CN2C1=O
• InChI: InChI=1S/C34H44ClN5O8S/c1-32(2,3)47-31(44)36-25-13-8-6-4-5-7-11-22-17-34(22,30(43)39-49(45,46)24-14-15-24)37-28(41)27-19-33(20-40(27)29(25)42)18-26(38-48-33)21-10-9-12-23(35)16-21/h7,9-12,16,22,24-25,27H,4-6,8,13-15,17-20H2,1-3H3,(H,36,44)(H,37,41)(H,39,43)/b11-7-/t22-,25+,27+,33-,34-/m1/s1
• InChIKey: WODIXZHTYCPXHF-BUZKOEAFSA-N
• XLogP: 3.70
• TPSA: 172.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.27
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate (CID 58331664) is tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@]3(CC(c4cccc(Cl)c4)=NO3)CN2C1=O.

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

The InChIKey is WODIXZHTYCPXHF-BUZKOEAFSA-N. The full InChI is InChI=1S/C34H44ClN5O8S/c1-32(2,3)47-31(44)36-25-13-8-6-4-5-7-11-22-17-34(22,30(43)39-49(45,46)24-14-15-24)37-28(41)27-19-33(20-40(27)29(25)42)18-26(38-48-33)21-10-9-12-23(35)16-21/h7,9-12,16,22,24-25,27H,4-6,8,13-15,17-20H2,1-3H3,(H,36,44)(H,37,41)(H,39,43)/b11-7-/t22-,25+,27+,33-,34-/m1/s1.

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

tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate has a molecular weight of 718.27 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-3'-(3-chlorophenyl)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-14-yl]carbamate is sourced from PubChem (CID 58331664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).