4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid

C32H33N3O7 — CID 137342221

About 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid

4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid (PubChem CID 137342221) has the molecular formula C32H33N3O7 and a molecular weight of 571.63 g/mol. Its IUPAC name is 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid
• PubChem CID: 137342221
• Molecular Formula: C32H33N3O7
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.23
• IUPAC Name: 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid
• SMILES: O=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(Cc3ccc(C(=O)O)cc3)C[C@@H]2Oc2ccc(cc2)CN1
• InChI: InChI=1S/C32H33N3O7/c36-30-19-41-27-12-24(11-26(13-27)40-18-22-1-2-22)31(37)34-28-16-35(15-21-3-7-23(8-4-21)32(38)39)17-29(28)42-25-9-5-20(6-10-25)14-33-30/h3-13,22,28-29H,1-2,14-19H2,(H,33,36)(H,34,37)(H,38,39)/t28-,29-/m0/s1
• InChIKey: CAPDDFXWVIGKBY-VMPREFPWSA-N
• XLogP: 3.24
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid (CID 137342221) is 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid is O=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(Cc3ccc(C(=O)O)cc3)C[C@@H]2Oc2ccc(cc2)CN1.

What is the InChIKey of 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid?

The InChIKey is CAPDDFXWVIGKBY-VMPREFPWSA-N. The full InChI is InChI=1S/C32H33N3O7/c36-30-19-41-27-12-24(11-26(13-27)40-18-22-1-2-22)31(37)34-28-16-35(15-21-3-7-23(8-4-21)32(38)39)17-29(28)42-25-9-5-20(6-10-25)14-33-30/h3-13,22,28-29H,1-2,14-19H2,(H,33,36)(H,34,37)(H,38,39)/t28-,29-/m0/s1.

What are the key properties of 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid?

4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid has a molecular weight of 571.63 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid is sourced from PubChem (CID 137342221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).