tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate

C35H39ClF3N5O5 — CID 178163727

About tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate

tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate (PubChem CID 178163727) has the molecular formula C35H39ClF3N5O5 and a molecular weight of 702.17 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate
• PubChem CID: 178163727
• Molecular Formula: C35H39ClF3N5O5
• Molecular Weight: 702.17 g/mol
• Exact Mass: 701.26
• IUPAC Name: tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate
• SMILES: COc1ccc(CN2C(=O)C(F)(F)CC2c2nc3c4c(nc(Cl)c(F)c4c2C)O[C@@H](C)[C@@H]2[C@@H]4CC[C@](C)(CN32)N4C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C35H39ClF3N5O5/c1-17-23-24-29(40-26(17)22-14-35(38,39)31(45)42(22)15-19-8-10-20(47-7)11-9-19)43-16-34(6)13-12-21(44(34)32(46)49-33(3,4)5)27(43)18(2)48-30(24)41-28(36)25(23)37/h8-11,18,21-22,27H,12-16H2,1-7H3/t18-,21-,22?,27+,34+/m0/s1
• InChIKey: YRYUDFHJFIRHKI-QXKSVBOGSA-N
• XLogP: 6.98
• TPSA: 97.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.17
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate (CID 178163727) is tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate is COc1ccc(CN2C(=O)C(F)(F)CC2c2nc3c4c(nc(Cl)c(F)c4c2C)O[C@@H](C)[C@@H]2[C@@H]4CC[C@](C)(CN32)N4C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

The InChIKey is YRYUDFHJFIRHKI-QXKSVBOGSA-N. The full InChI is InChI=1S/C35H39ClF3N5O5/c1-17-23-24-29(40-26(17)22-14-35(38,39)31(45)42(22)15-19-8-10-20(47-7)11-9-19)43-16-34(6)13-12-21(44(34)32(46)49-33(3,4)5)27(43)18(2)48-30(24)41-28(36)25(23)37/h8-11,18,21-22,27H,12-16H2,1-7H3/t18-,21-,22?,27+,34+/m0/s1.

What are the key properties of tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate has a molecular weight of 702.17 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate is sourced from PubChem (CID 178163727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).