tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate

C33H35N7O4 — CID 171095198

About tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate

tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate (PubChem CID 171095198) has the molecular formula C33H35N7O4 and a molecular weight of 593.69 g/mol. Its IUPAC name is tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate
• PubChem CID: 171095198
• Molecular Formula: C33H35N7O4
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.28
• IUPAC Name: tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate
• SMILES: Cc1cc(Nc2ncnc3ccc4c(c23)OC[C@@H]2CN(C(=O)OC(C)(C)C)CCN42)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C33H35N7O4/c1-20-14-21(6-11-28(20)43-23-7-9-26-25(15-23)36-19-38(26)5)37-31-29-24(34-18-35-31)8-10-27-30(29)42-17-22-16-39(12-13-40(22)27)32(41)44-33(2,3)4/h6-11,14-15,18-19,22H,12-13,16-17H2,1-5H3,(H,34,35,37)/t22-/m0/s1
• InChIKey: ORLNXVLQLIQYEJ-QFIPXVFZSA-N
• XLogP: 6.18
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate?

The IUPAC name of tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate (CID 171095198) is tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate.

What is the SMILES notation for tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate?

The canonical SMILES for tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate is Cc1cc(Nc2ncnc3ccc4c(c23)OC[C@@H]2CN(C(=O)OC(C)(C)C)CCN42)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate?

The InChIKey is ORLNXVLQLIQYEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H35N7O4/c1-20-14-21(6-11-28(20)43-23-7-9-26-25(15-23)36-19-38(26)5)37-31-29-24(34-18-35-31)8-10-27-30(29)42-17-22-16-39(12-13-40(22)27)32(41)44-33(2,3)4/h6-11,14-15,18-19,22H,12-13,16-17H2,1-5H3,(H,34,35,37)/t22-/m0/s1.

What are the key properties of tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate?

tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate has a molecular weight of 593.69 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate is sourced from PubChem (CID 171095198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).