15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate

C63H52N4O7S2 — CID 159529331

About 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate

15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate (PubChem CID 159529331) has the molecular formula C63H52N4O7S2 and a molecular weight of 1041.26 g/mol. Its IUPAC name is 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate.

Molecular Properties

• Compound Name: 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate
• PubChem CID: 159529331
• Molecular Formula: C63H52N4O7S2
• Molecular Weight: 1041.26 g/mol
• Exact Mass: 1040.33
• IUPAC Name: 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate
• SMILES: CCOC(=O)c1cn2c3c(cc(SCc4ccccc4)cc3c1=O)Oc1cc3ccccc3cc1-2.CN1CCCC1CCNC(=O)c1cn2c3c(cc(SCc4ccccc4)cc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C34H31N3O3S.C29H21NO4S/c1-36-15-7-12-25(36)13-14-35-34(39)28-20-37-29-16-23-10-5-6-11-24(23)17-30(29)40-31-19-26(18-27(32(31)37)33(28)38)41-21-22-8-3-2-4-9-22;1-2-33-29(32)23-16-30-24-12-19-10-6-7-11-20(19)13-25(24)34-26-15-21(14-22(27(26)30)28(23)31)35-17-18-8-4-3-5-9-18/h2-6,8-11,16-20,25H,7,12-15,21H2,1H3,(H,35,39);3-16H,2,17H2,1H3
• InChIKey: MCUDJEAMGWKSSR-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.26
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate?

The IUPAC name of 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate (CID 159529331) is 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate.

What is the SMILES notation for 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate?

The canonical SMILES for 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate is CCOC(=O)c1cn2c3c(cc(SCc4ccccc4)cc3c1=O)Oc1cc3ccccc3cc1-2.CN1CCCC1CCNC(=O)c1cn2c3c(cc(SCc4ccccc4)cc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate?

The InChIKey is MCUDJEAMGWKSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3S.C29H21NO4S/c1-36-15-7-12-25(36)13-14-35-34(39)28-20-37-29-16-23-10-5-6-11-24(23)17-30(29)40-31-19-26(18-27(32(31)37)33(28)38)41-21-22-8-3-2-4-9-22;1-2-33-29(32)23-16-30-24-12-19-10-6-7-11-20(19)13-25(24)34-26-15-21(14-22(27(26)30)28(23)31)35-17-18-8-4-3-5-9-18/h2-6,8-11,16-20,25H,7,12-15,21H2,1H3,(H,35,39);3-16H,2,17H2,1H3.

What are the key properties of 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate?

15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate has a molecular weight of 1041.26 g/mol, XLogP of 13.47, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;ethyl 15-benzylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate is sourced from PubChem (CID 159529331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).