2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H49N5O4S — CID 123537984

About 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123537984) has the molecular formula C39H49N5O4S and a molecular weight of 683.92 g/mol. Its IUPAC name is 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123537984
• Molecular Formula: C39H49N5O4S
• Molecular Weight: 683.92 g/mol
• Exact Mass: 683.35
• IUPAC Name: 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc3sc2c(c1C(OC(C)(C)C)C(=O)O)-c1ccc2c(c1)C(CCCCCCN(C)C1CCN(CC1)c1nccc-3n1)CCO2
• InChI: InChI=1S/C39H49N5O4S/c1-24-22-30-35-33(32(24)34(37(45)46)48-39(2,3)4)26-11-12-31-28(23-26)25(16-21-47-31)10-8-6-7-9-18-43(5)27-14-19-44(20-15-27)38-40-17-13-29(42-38)36(41-30)49-35/h11-13,17,22-23,25,27,34H,6-10,14-16,18-21H2,1-5H3,(H,45,46)
• InChIKey: AVWOZBMNNPXJJR-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.92
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123537984) is 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc3sc2c(c1C(OC(C)(C)C)C(=O)O)-c1ccc2c(c1)C(CCCCCCN(C)C1CCN(CC1)c1nccc-3n1)CCO2.

What is the InChIKey of 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is AVWOZBMNNPXJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O4S/c1-24-22-30-35-33(32(24)34(37(45)46)48-39(2,3)4)26-11-12-31-28(23-26)25(16-21-47-31)10-8-6-7-9-18-43(5)27-14-19-44(20-15-27)38-40-17-13-29(42-38)36(41-30)49-35/h11-13,17,22-23,25,27,34H,6-10,14-16,18-21H2,1-5H3,(H,45,46).

What are the key properties of 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 683.92 g/mol, XLogP of 8.40, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123537984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).