7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide

C37H50ClN3O5S — CID 174105457

About 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide

7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide (PubChem CID 174105457) has the molecular formula C37H50ClN3O5S and a molecular weight of 684.34 g/mol. Its IUPAC name is 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide
• PubChem CID: 174105457
• Molecular Formula: C37H50ClN3O5S
• Molecular Weight: 684.34 g/mol
• Exact Mass: 683.32
• IUPAC Name: 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide
• SMILES: C=CC[C@H](C)[C@@H](C)S(=O)(=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)Cc1ccc(Cl)cc1CCCCO2)NC(=O)CC
• InChI: InChI=1S/C37H50ClN3O5S/c1-7-12-25(4)26(5)47(44,39-36(42)9-3)40-37(43)28-16-19-35-33(22-28)41(24-30-15-18-32(30)34(8-2)45-6)23-29-14-17-31(38)21-27(29)13-10-11-20-46-35/h7-8,14,16-17,19,21-22,25-26,30,32,34H,1-2,9-13,15,18,20,23-24H2,3-6H3,(H,39,40,42,43,44)/t25-,26+,30-,32+,34-,47?/m0/s1
• InChIKey: JACUZWIHTYITPP-WOBRRKAOSA-N
• XLogP: 7.94
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.34
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide?

The IUPAC name of 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide (CID 174105457) is 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide.

What is the SMILES notation for 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide?

The canonical SMILES for 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide is C=CC[C@H](C)[C@@H](C)S(=O)(=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)Cc1ccc(Cl)cc1CCCCO2)NC(=O)CC.

What is the InChIKey of 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide?

The InChIKey is JACUZWIHTYITPP-WOBRRKAOSA-N. The full InChI is InChI=1S/C37H50ClN3O5S/c1-7-12-25(4)26(5)47(44,39-36(42)9-3)40-37(43)28-16-19-35-33(22-28)41(24-30-15-18-32(30)34(8-2)45-6)23-29-14-17-31(38)21-27(29)13-10-11-20-46-35/h7-8,14,16-17,19,21-22,25-26,30,32,34H,1-2,9-13,15,18,20,23-24H2,3-6H3,(H,39,40,42,43,44)/t25-,26+,30-,32+,34-,47?/m0/s1.

What are the key properties of 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide?

7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide has a molecular weight of 684.34 g/mol, XLogP of 7.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide is sourced from PubChem (CID 174105457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).