tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate

C38H40FN5O6 — CID 59693600

About tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate (PubChem CID 59693600) has the molecular formula C38H40FN5O6 and a molecular weight of 681.77 g/mol. Its IUPAC name is tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 59693600
• Molecular Formula: C38H40FN5O6
• Molecular Weight: 681.77 g/mol
• Exact Mass: 681.30
• IUPAC Name: tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC1CCCN1CCNC(=O)c1cn2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
• InChI: InChI=1S/C38H40FN5O6/c1-21-8-7-13-42(21)15-12-40-36(46)26-20-44-28-18-30-24(23-9-5-6-10-29(23)48-30)17-31(28)49-35-32(44)25(34(26)45)16-27(39)33(35)43-14-11-22(19-43)41-37(47)50-38(2,3)4/h5-6,9-10,16-18,20-22H,7-8,11-15,19H2,1-4H3,(H,40,46)(H,41,47)
• InChIKey: OKBVDHQPKRDTBK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.77
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate (CID 59693600) is tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate is CC1CCCN1CCNC(=O)c1cn2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.

What is the InChIKey of tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is OKBVDHQPKRDTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN5O6/c1-21-8-7-13-42(21)15-12-40-36(46)26-20-44-28-18-30-24(23-9-5-6-10-29(23)48-30)17-31(28)49-35-32(44)25(34(26)45)16-27(39)33(35)43-14-11-22(19-43)41-37(47)50-38(2,3)4/h5-6,9-10,16-18,20-22H,7-8,11-15,19H2,1-4H3,(H,40,46)(H,41,47).

What are the key properties of tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 681.77 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59693600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).