(2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H41ClN4O4 — CID 123823111

About (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123823111) has the molecular formula C36H41ClN4O4 and a molecular weight of 629.20 g/mol. Its IUPAC name is (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123823111
• Molecular Formula: C36H41ClN4O4
• Molecular Weight: 629.20 g/mol
• Exact Mass: 628.28
• IUPAC Name: (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-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)(C=CCCCOc2ccc(Cl)cc2-c2cccc-3c2)CC1
• InChI: InChI=1S/C36H41ClN4O4/c1-23-31(32(34(42)43)45-35(2,3)4)33-40-17-15-36(5,16-18-40)14-7-6-8-19-44-29-13-12-26(37)21-27(29)24-10-9-11-25(20-24)28-22-30(38-23)41(33)39-28/h7,9-14,20-22,32H,6,8,15-19H2,1-5H3,(H,42,43)/t32-/m0/s1
• InChIKey: MRHUGQRAEKXBLU-YTTGMZPUSA-N
• XLogP: 8.30
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.20
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123823111) is (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-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)(C=CCCCOc2ccc(Cl)cc2-c2cccc-3c2)CC1.

What is the InChIKey of (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is MRHUGQRAEKXBLU-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H41ClN4O4/c1-23-31(32(34(42)43)45-35(2,3)4)33-40-17-15-36(5,16-18-40)14-7-6-8-19-44-29-13-12-26(37)21-27(29)24-10-9-11-25(20-24)28-22-30(38-23)41(33)39-28/h7,9-14,20-22,32H,6,8,15-19H2,1-5H3,(H,42,43)/t32-/m0/s1.

What are the key properties of (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 629.20 g/mol, XLogP of 8.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(17-chloro-4,27-dimethyl-21-oxa-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(20),16,18,25-undecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123823111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).