tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate

C36H51N3O7 — CID 158280810

About tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate

tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate (PubChem CID 158280810) has the molecular formula C36H51N3O7 and a molecular weight of 637.82 g/mol. Its IUPAC name is tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate
• PubChem CID: 158280810
• Molecular Formula: C36H51N3O7
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.37
• IUPAC Name: tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H](C(=O)OC(C)(C)C)[C@@H]1C
• InChI: InChI=1S/C36H51N3O7/c1-21-28-20-39(30(21)33(42)46-35(5,6)7)32(41)24(34(2,3)4)18-29(40)45-36(8)19-22(36)13-11-10-12-14-26-31(44-28)38-27-17-23(43-9)15-16-25(27)37-26/h15-17,21-22,24,28,30H,10-14,18-20H2,1-9H3/t21-,22-,24-,28+,30+,36-/m1/s1
• InChIKey: MUMKPMRRBAMDAL-AZEHSNPBSA-N
• XLogP: 6.07
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate?

The IUPAC name of tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate (CID 158280810) is tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate.

What is the SMILES notation for tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate?

The canonical SMILES for tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H](C(=O)OC(C)(C)C)[C@@H]1C.

What is the InChIKey of tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate?

The InChIKey is MUMKPMRRBAMDAL-AZEHSNPBSA-N. The full InChI is InChI=1S/C36H51N3O7/c1-21-28-20-39(30(21)33(42)46-35(5,6)7)32(41)24(34(2,3)4)18-29(40)45-36(8)19-22(36)13-11-10-12-14-26-31(44-28)38-27-17-23(43-9)15-16-25(27)37-26/h15-17,21-22,24,28,30H,10-14,18-20H2,1-9H3/t21-,22-,24-,28+,30+,36-/m1/s1.

What are the key properties of tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate?

tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate has a molecular weight of 637.82 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-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-pentaene-27-carboxylate is sourced from PubChem (CID 158280810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).