methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate

C33H42N4O7 — CID 118182126

About methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate (PubChem CID 118182126) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 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-4,11,23,26-tetrazapentacyclo[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-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate
• PubChem CID: 118182126
• Molecular Formula: C33H42N4O7
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.31
• IUPAC Name: methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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)NC(=O)O[C@@H]1C[C@H]1CCC/C=C/c1nc3ccc(OC)cc3nc1O2
• InChI: InChI=1S/C33H42N4O7/c1-33(2,3)28-30(38)37-17-25(26(18-11-12-18)27(37)31(39)42-5)43-29-22(34-21-14-13-20(41-4)16-23(21)35-29)10-8-6-7-9-19-15-24(19)44-32(40)36-28/h8,10,13-14,16,18-19,24-28H,6-7,9,11-12,15,17H2,1-5H3,(H,36,40)/b10-8+/t19-,24-,25+,26-,27+,28-/m1/s1
• InChIKey: IUTFDMDIQUAKKE-JLVFNWMKSA-N
• XLogP: 4.52
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
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-4,11,23,26-tetrazapentacyclo[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-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate (CID 118182126) is methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-4,11,23,26-tetrazapentacyclo[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-4,11,23,26-tetrazapentacyclo[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)NC(=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-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate?

The InChIKey is IUTFDMDIQUAKKE-JLVFNWMKSA-N. The full InChI is InChI=1S/C33H42N4O7/c1-33(2,3)28-30(38)37-17-25(26(18-11-12-18)27(37)31(39)42-5)43-29-22(34-21-14-13-20(41-4)16-23(21)35-29)10-8-6-7-9-19-15-24(19)44-32(40)36-28/h8,10,13-14,16,18-19,24-28H,6-7,9,11-12,15,17H2,1-5H3,(H,36,40)/b10-8+/t19-,24-,25+,26-,27+,28-/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-4,11,23,26-tetrazapentacyclo[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-4,11,23,26-tetrazapentacyclo[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 606.72 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 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-4,11,23,26-tetrazapentacyclo[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 118182126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).