methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate

C34H43N3O7 — CID 161391690

About methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate

methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate (PubChem CID 161391690) has the molecular formula C34H43N3O7 and a molecular weight of 605.73 g/mol. Its IUPAC name is methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate
• PubChem CID: 161391690
• Molecular Formula: C34H43N3O7
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.31
• IUPAC Name: methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate
• SMILES: COC(=O)[C@@H]1[C@H](C2CC2)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCC/C=C/c1nc3ccc(OC)cc3nc1O2
• InChI: InChI=1S/C34H43N3O7/c1-34(2,3)22-17-28(38)43-26-15-20(26)9-7-6-8-10-24-31(36-25-16-21(41-4)13-14-23(25)35-24)44-27-18-37(32(22)39)30(33(40)42-5)29(27)19-11-12-19/h8,10,13-14,16,19-20,22,26-27,29-30H,6-7,9,11-12,15,17-18H2,1-5H3/b10-8+/t20-,22-,26-,27+,29-,30+/m1/s1
• InChIKey: HSTYZJVPIKYZMH-NHGYCUSVSA-N
• XLogP: 4.98
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate?

The IUPAC name of methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate (CID 161391690) is methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate.

What is the SMILES notation for methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate?

The canonical SMILES for methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate is COC(=O)[C@@H]1[C@H](C2CC2)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCC/C=C/c1nc3ccc(OC)cc3nc1O2.

What is the InChIKey of methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate?

The InChIKey is HSTYZJVPIKYZMH-NHGYCUSVSA-N. The full InChI is InChI=1S/C34H43N3O7/c1-34(2,3)22-17-28(38)43-26-15-20(26)9-7-6-8-10-24-31(36-25-16-21(41-4)13-14-23(25)35-24)44-27-18-37(32(22)39)30(33(40)42-5)29(27)19-11-12-19/h8,10,13-14,16,19-20,22,26-27,29-30H,6-7,9,11-12,15,17-18H2,1-5H3/b10-8+/t20-,22-,26-,27+,29-,30+/m1/s1.

What are the key properties of methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate?

methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate has a molecular weight of 605.73 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate is sourced from PubChem (CID 161391690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).