(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid

C35H41N5O5 — CID 123220573

About (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid (PubChem CID 123220573) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid
• PubChem CID: 123220573
• Molecular Formula: C35H41N5O5
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.31
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid
• SMILES: Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC=C[C@@H](C)Oc1ccncc1-c1cccc-3c1
• InChI: InChI=1S/C35H41N5O5/c1-22-9-8-18-43-35(6)13-16-39(17-14-35)32-30(31(33(41)42)45-34(3,4)5)23(2)37-29-20-27(38-40(29)32)25-11-7-10-24(19-25)26-21-36-15-12-28(26)44-22/h7-12,15,19-22,31H,13-14,16-18H2,1-6H3,(H,41,42)/t22-,31+/m1/s1
• InChIKey: KKDZMIACEOGIHJ-UVDDSOTQSA-N
• XLogP: 6.42
• TPSA: 111.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid (CID 123220573) is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid is Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC=C[C@@H](C)Oc1ccncc1-c1cccc-3c1.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid?

The InChIKey is KKDZMIACEOGIHJ-UVDDSOTQSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-22-9-8-18-43-35(6)13-16-39(17-14-35)32-30(31(33(41)42)45-34(3,4)5)23(2)37-29-20-27(38-40(29)32)25-11-7-10-24(19-25)26-21-36-15-12-28(26)44-22/h7-12,15,19-22,31H,13-14,16-18H2,1-6H3,(H,41,42)/t22-,31+/m1/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid?

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid has a molecular weight of 611.74 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22R)-4,22,27-trimethyl-21,26-dioxa-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),16,18,23-undecaen-3-yl]acetic acid is sourced from PubChem (CID 123220573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).