2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate

C39H58N4O7 — CID 129154105

About 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate

2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate (PubChem CID 129154105) has the molecular formula C39H58N4O7 and a molecular weight of 694.91 g/mol. Its IUPAC name is 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate
• PubChem CID: 129154105
• Molecular Formula: C39H58N4O7
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.43
• IUPAC Name: 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H](C)[C@H](C)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)OCC(C)C
• InChI: InChI=1S/C39H58N4O7/c1-10-26-32-20-43(33(26)37(45)48-21-22(2)3)36(44)34(39(6,7)8)42-38(46)50-31-18-23(4)24(5)27(31)14-12-11-13-15-29-35(49-32)41-30-19-25(47-9)16-17-28(30)40-29/h16-17,19,22-24,26-27,31-34H,10-15,18,20-21H2,1-9H3,(H,42,46)/t23-,24-,26+,27+,31+,32-,33-,34+/m0/s1
• InChIKey: HNUQGPJMOITYLT-GCGHGKCBSA-N
• XLogP: 6.74
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate?

The IUPAC name of 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate (CID 129154105) is 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate.

What is the SMILES notation for 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate?

The canonical SMILES for 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H](C)[C@H](C)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate?

The InChIKey is HNUQGPJMOITYLT-GCGHGKCBSA-N. The full InChI is InChI=1S/C39H58N4O7/c1-10-26-32-20-43(33(26)37(45)48-21-22(2)3)36(44)34(39(6,7)8)42-38(46)50-31-18-23(4)24(5)27(31)14-12-11-13-15-29-35(49-32)41-30-19-25(47-9)16-17-28(30)40-29/h16-17,19,22-24,26-27,31-34H,10-15,18,20-21H2,1-9H3,(H,42,46)/t23-,24-,26+,27+,31+,32-,33-,34+/m0/s1.

What are the key properties of 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate?

2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate has a molecular weight of 694.91 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate is sourced from PubChem (CID 129154105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).