(2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H40N4O5 — CID 140634384

About (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 140634384) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 140634384
• Molecular Formula: C35H40N4O5
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.30
• IUPAC Name: (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OC/C=C\COc1ccccc1-c1cccc-3c1
• InChI: InChI=1S/C35H40N4O5/c1-23-30(31(33(40)41)44-34(2,3)4)32-38-17-15-35(5,16-18-38)43-20-9-8-19-42-28-14-7-6-13-26(28)24-11-10-12-25(21-24)27-22-29(36-23)39(32)37-27/h6-14,21-22,31H,15-20H2,1-5H3,(H,40,41)/b9-8-/t31-/m0/s1
• InChIKey: BTXLUSNBQFLWMN-JKKPJMBGSA-N
• XLogP: 6.64
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 140634384) is (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OC/C=C\COc1ccccc1-c1cccc-3c1.

What is the InChIKey of (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is BTXLUSNBQFLWMN-JKKPJMBGSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-23-30(31(33(40)41)44-34(2,3)4)32-38-17-15-35(5,16-18-38)43-20-9-8-19-42-28-14-7-6-13-26(28)24-11-10-12-25(21-24)27-22-29(36-23)39(32)37-27/h6-14,21-22,31H,15-20H2,1-5H3,(H,40,41)/b9-8-/t31-/m0/s1.

What are the key properties of (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 596.73 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 140634384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).