(3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid

C33H33N5O7 — CID 137338485

About (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid

(3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid (PubChem CID 137338485) has the molecular formula C33H33N5O7 and a molecular weight of 611.66 g/mol. Its IUPAC name is (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid.

Molecular Properties

• Compound Name: (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid
• PubChem CID: 137338485
• Molecular Formula: C33H33N5O7
• Molecular Weight: 611.66 g/mol
• Exact Mass: 611.24
• IUPAC Name: (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid
• SMILES: O=C1COc2cc(C(=O)O)cc(c2)C(=O)N[C@H]2CN(Cc3ccccc3OCCn3ccnc3)C[C@@H]2Oc2ccc(cc2)CN1
• InChI: InChI=1S/C33H33N5O7/c39-31-20-44-27-14-24(13-25(15-27)33(41)42)32(40)36-28-18-38(19-30(28)45-26-7-5-22(6-8-26)16-35-31)17-23-3-1-2-4-29(23)43-12-11-37-10-9-34-21-37/h1-10,13-15,21,28,30H,11-12,16-20H2,(H,35,39)(H,36,40)(H,41,42)/t28-,30-/m0/s1
• InChIKey: OMTBITLVHACUNZ-JDXGNMNLSA-N
• XLogP: 2.73
• TPSA: 144.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid?

The IUPAC name of (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid (CID 137338485) is (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid.

What is the SMILES notation for (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid?

The canonical SMILES for (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid is O=C1COc2cc(C(=O)O)cc(c2)C(=O)N[C@H]2CN(Cc3ccccc3OCCn3ccnc3)C[C@@H]2Oc2ccc(cc2)CN1.

What is the InChIKey of (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid?

The InChIKey is OMTBITLVHACUNZ-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H33N5O7/c39-31-20-44-27-14-24(13-25(15-27)33(41)42)32(40)36-28-18-38(19-30(28)45-26-7-5-22(6-8-26)16-35-31)17-23-3-1-2-4-29(23)43-12-11-37-10-9-34-21-37/h1-10,13-15,21,28,30H,11-12,16-20H2,(H,35,39)(H,36,40)(H,41,42)/t28-,30-/m0/s1.

What are the key properties of (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid?

(3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid has a molecular weight of 611.66 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid is sourced from PubChem (CID 137338485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).