(2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H45N5O3 — CID 73387655

About (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 73387655) has the molecular formula C36H45N5O3 and a molecular weight of 595.79 g/mol. Its IUPAC name is (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 73387655
• Molecular Formula: C36H45N5O3
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.35
• IUPAC Name: (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CCCCCCc2ccncc2-c2cccc-3c2)CC1
• InChI: InChI=1S/C36H45N5O3/c1-24-31(32(34(42)43)44-35(2,3)4)33-40-19-16-36(5,17-20-40)15-9-7-6-8-11-25-14-18-37-23-28(25)26-12-10-13-27(21-26)29-22-30(38-24)41(33)39-29/h10,12-14,18,21-23,32H,6-9,11,15-17,19-20H2,1-5H3,(H,42,43)/t32-/m0/s1
• InChIKey: LCOZDLJVJXCAIX-YTTGMZPUSA-N
• XLogP: 7.82
• TPSA: 92.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 73387655) is (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CCCCCCc2ccncc2-c2cccc-3c2)CC1.

What is the InChIKey of (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is LCOZDLJVJXCAIX-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H45N5O3/c1-24-31(32(34(42)43)44-35(2,3)4)33-40-19-16-36(5,17-20-40)15-9-7-6-8-11-25-14-18-37-23-28(25)26-12-10-13-27(21-26)29-22-30(38-24)41(33)39-29/h10,12-14,18,21-23,32H,6-9,11,15-17,19-20H2,1-5H3,(H,42,43)/t32-/m0/s1.

What are the key properties of (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 595.79 g/mol, XLogP of 7.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 73387655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).