cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C34H44ClN5O8S — CID 123837998

About cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123837998) has the molecular formula C34H44ClN5O8S and a molecular weight of 718.27 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123837998
• Molecular Formula: C34H44ClN5O8S
• Molecular Weight: 718.27 g/mol
• Exact Mass: 717.26
• IUPAC Name: cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C34H44ClN5O8S/c1-5-21-16-34(21,30(43)39-49(45,46)24-13-14-24)37-28(41)26-18-33(17-25(38-48-33)20-9-8-10-22(35)15-20)19-40(26)29(42)27(32(2,3)4)36-31(44)47-23-11-6-7-12-23/h5,8-10,15,17,21,23-24,26-27,38H,1,6-7,11-14,16,18-19H2,2-4H3,(H,36,44)(H,37,41)(H,39,43)/t21-,26+,27-,33-,34-/m1/s1
• InChIKey: IBSRTHBLWDPZLW-MWHFCVNKSA-N
• XLogP: 3.31
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.27
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
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 cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123837998) is cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IBSRTHBLWDPZLW-MWHFCVNKSA-N. The full InChI is InChI=1S/C34H44ClN5O8S/c1-5-21-16-34(21,30(43)39-49(45,46)24-13-14-24)37-28(41)26-18-33(17-25(38-48-33)20-9-8-10-22(35)15-20)19-40(26)29(42)27(32(2,3)4)36-31(44)47-23-11-6-7-12-23/h5,8-10,15,17,21,23-24,26-27,38H,1,6-7,11-14,16,18-19H2,2-4H3,(H,36,44)(H,37,41)(H,39,43)/t21-,26+,27-,33-,34-/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 718.27 g/mol, XLogP of 3.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123837998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).