2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol

C40H48ClF2N5O6 — CID 145257956

About 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol

2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 145257956) has the molecular formula C40H48ClF2N5O6 and a molecular weight of 768.30 g/mol. Its IUPAC name is 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 145257956
• Molecular Formula: C40H48ClF2N5O6
• Molecular Weight: 768.30 g/mol
• Exact Mass: 767.33
• IUPAC Name: 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.Cc1c(CC(=O)O)c2n3c(Cl)c(nc3c1CN1C=CCN1)-c1cccc(c1)-c1cc(F)c(F)cc1OCCOCCOC1(C)CCN2CC1
• InChI: InChI=1S/C36H38ClF2N5O5.C4H10O/c1-22-25(19-31(45)46)35-42-11-7-36(2,8-12-42)49-16-14-47-13-15-48-30-20-29(39)28(38)18-26(30)23-5-3-6-24(17-23)32-33(37)44(35)34(41-32)27(22)21-43-10-4-9-40-43;1-4(2,3)5/h3-6,10,17-18,20,40H,7-9,11-16,19,21H2,1-2H3,(H,45,46);5H,1-3H3
• InChIKey: OAPMZOMZJFIFNH-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 121.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.30
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol (CID 145257956) is 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1c(CC(=O)O)c2n3c(Cl)c(nc3c1CN1C=CCN1)-c1cccc(c1)-c1cc(F)c(F)cc1OCCOCCOC1(C)CCN2CC1.

What is the InChIKey of 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol?

The InChIKey is OAPMZOMZJFIFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF2N5O5.C4H10O/c1-22-25(19-31(45)46)35-42-11-7-36(2,8-12-42)49-16-14-47-13-15-48-30-20-29(39)28(38)18-26(30)23-5-3-6-24(17-23)32-33(37)44(35)34(41-32)27(22)21-43-10-4-9-40-43;1-4(2,3)5/h3-6,10,17-18,20,40H,7-9,11-16,19,21H2,1-2H3,(H,45,46);5H,1-3H3.

What are the key properties of 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol?

2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 768.30 g/mol, XLogP of 6.93, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-chloro-5-(1,5-dihydropyrazol-2-ylmethyl)-17,18-difluoro-4,28-dimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145257956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).