tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate

C36H47ClN4O6 — CID 90058313

About tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate

tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate (PubChem CID 90058313) has the molecular formula C36H47ClN4O6 and a molecular weight of 667.25 g/mol. Its IUPAC name is tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate
• PubChem CID: 90058313
• Molecular Formula: C36H47ClN4O6
• Molecular Weight: 667.25 g/mol
• Exact Mass: 666.32
• IUPAC Name: tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate
• SMILES: C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCC/C=C/c3nc4ccc(Cl)cc4nc3O2)[C@@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H47ClN4O6/c1-19-28-18-41(29(19)33(43)47-36(5,6)7)32(42)30(35(2,3)4)40-34(44)46-27-16-20-15-23(20)22(27)11-9-8-10-12-25-31(45-28)39-26-17-21(37)13-14-24(26)38-25/h10,12-14,17,19-20,22-23,27-30H,8-9,11,15-16,18H2,1-7H3,(H,40,44)/b12-10+/t19-,20+,22-,23+,27-,28+,29+,30-/m1/s1
• InChIKey: OJZKGVUJHCIBFE-MBPNYDQISA-N
• XLogP: 6.58
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.25
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate?

The IUPAC name of tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate (CID 90058313) is tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate.

What is the SMILES notation for tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate?

The canonical SMILES for tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCC/C=C/c3nc4ccc(Cl)cc4nc3O2)[C@@H]1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate?

The InChIKey is OJZKGVUJHCIBFE-MBPNYDQISA-N. The full InChI is InChI=1S/C36H47ClN4O6/c1-19-28-18-41(29(19)33(43)47-36(5,6)7)32(42)30(35(2,3)4)40-34(44)46-27-16-20-15-23(20)22(27)11-9-8-10-12-25-31(45-28)39-26-17-21(37)13-14-24(26)38-25/h10,12-14,17,19-20,22-23,27-30H,8-9,11,15-16,18H2,1-7H3,(H,40,44)/b12-10+/t19-,20+,22-,23+,27-,28+,29+,30-/m1/s1.

What are the key properties of tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate?

tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate has a molecular weight of 667.25 g/mol, XLogP of 6.58, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate is sourced from PubChem (CID 90058313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).