2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C₄₁H₅₃N₅O₄S — CID 123164001

About 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123164001) has the molecular formula C₄₁H₅₃N₅O₄S and a molecular weight of 711.97 g/mol. Its IUPAC name is 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123164001
• Molecular Formula: C₄₁H₅₃N₅O₄S
• Molecular Weight: 711.97 g/mol
• Exact Mass: 711.38
• IUPAC Name: 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc3sc2c(c1C(OC(C)(C)C)C(=O)O)-c1ccc2c(c1)C(CCCCC(C)CC1CN(C(C)C)CCN1c1nccc-3n1)CCO2
• InChI: InChI=1S/C41H53N5O4S/c1-24(2)45-17-18-46-29(23-45)20-25(3)10-8-9-11-27-15-19-49-33-13-12-28(22-30(27)33)35-34(36(39(47)48)50-41(5,6)7)26(4)21-32-37(35)51-38(43-32)31-14-16-42-40(46)44-31/h12-14,16,21-22,24-25,27,29,36H,8-11,15,17-20,23H2,1-7H3,(H,47,48)
• InChIKey: MVBFGLHIADBIAX-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.97
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123164001) is 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc3sc2c(c1C(OC(C)(C)C)C(=O)O)-c1ccc2c(c1)C(CCCCC(C)CC1CN(C(C)C)CCN1c1nccc-3n1)CCO2.

What is the InChIKey of 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is MVBFGLHIADBIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O4S/c1-24(2)45-17-18-46-29(23-45)20-25(3)10-8-9-11-27-15-19-49-33-13-12-28(22-30(27)33)35-34(36(39(47)48)50-41(5,6)7)26(4)21-32-37(35)51-38(43-32)31-14-16-42-40(46)44-31/h12-14,16,21-22,24-25,27,29,36H,8-11,15,17-20,23H2,1-7H3,(H,47,48).

What are the key properties of 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 711.97 g/mol, XLogP of 9.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,22-dimethyl-18-propan-2-yl-30-oxa-8-thia-13,15,18,36,37-pentazaheptacyclo[25.6.2.16,9.110,14.02,7.015,20.031,35]heptatriaconta-1(34),2,4,6,9(37),10(36),11,13,31(35),32-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123164001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123164001 — identifiers, structure, computed properties (public domain)

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