2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H47ClN4O5 — CID 123534576

About 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123534576) has the molecular formula C38H47ClN4O5 and a molecular weight of 675.27 g/mol. Its IUPAC name is 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123534576
• Molecular Formula: C38H47ClN4O5
• Molecular Weight: 675.27 g/mol
• Exact Mass: 674.32
• IUPAC Name: 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2c(cc1Cl)-c1cccc(c1)-c1cc3nc(C)c(C(OC(C)(C)C)C(=O)O)c(n3n1)N1CCC(C)(CC1)OCCCCC(C)O2
• InChI: InChI=1S/C38H47ClN4O5/c1-23-19-31-28(21-29(23)39)26-12-10-13-27(20-26)30-22-32-40-25(3)33(34(36(44)45)48-37(4,5)6)35(43(32)41-30)42-16-14-38(7,15-17-42)46-18-9-8-11-24(2)47-31/h10,12-13,19-22,24,34H,8-9,11,14-18H2,1-7H3,(H,44,45)
• InChIKey: XBZDHOXBXBISDC-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.27
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123534576) is 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(cc1Cl)-c1cccc(c1)-c1cc3nc(C)c(C(OC(C)(C)C)C(=O)O)c(n3n1)N1CCC(C)(CC1)OCCCCC(C)O2.

What is the InChIKey of 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XBZDHOXBXBISDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN4O5/c1-23-19-31-28(21-29(23)39)26-12-10-13-27(20-26)30-22-32-40-25(3)33(34(36(44)45)48-37(4,5)6)35(43(32)41-30)42-16-14-38(7,15-17-42)46-18-9-8-11-24(2)47-31/h10,12-13,19-22,24,34H,8-9,11,14-18H2,1-7H3,(H,44,45).

What are the key properties of 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 675.27 g/mol, XLogP of 8.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123534576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).