(2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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

C37H45FN4O5 — CID 118331835

About (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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

(2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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 118331835) has the molecular formula C37H45FN4O5 and a molecular weight of 644.79 g/mol. Its IUPAC name is (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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: (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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: 118331835
• Molecular Formula: C37H45FN4O5
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.34
• IUPAC Name: (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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: Cc1nc2nc3cn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCC[C@H](C)Oc1cc(F)ccc1-c1cccc-3c1
• InChI: InChI=1S/C37H45FN4O5/c1-23-10-7-8-19-45-37(6)15-17-41(18-16-37)33-31(32(34(43)44)47-36(3,4)5)24(2)39-35-40-29(22-42(33)35)26-12-9-11-25(20-26)28-14-13-27(38)21-30(28)46-23/h9,11-14,20-23,32H,7-8,10,15-19H2,1-6H3,(H,43,44)/t23-,32-/m0/s1
• InChIKey: DSVYLXTWXKIDIR-UDNBHOFDSA-N
• XLogP: 7.78
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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 (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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 118331835) is (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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 (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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 (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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 Cc1nc2nc3cn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCC[C@H](C)Oc1cc(F)ccc1-c1cccc-3c1.

What is the InChIKey of (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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 DSVYLXTWXKIDIR-UDNBHOFDSA-N. The full InChI is InChI=1S/C37H45FN4O5/c1-23-10-7-8-19-45-37(6)15-17-41(18-16-37)33-31(32(34(43)44)47-36(3,4)5)24(2)39-35-40-29(22-42(33)35)26-12-9-11-25(20-26)28-14-13-27(38)21-30(28)46-23/h9,11-14,20-23,32H,7-8,10,15-19H2,1-6H3,(H,43,44)/t23-,32-/m0/s1.

What are the key properties of (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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?

(2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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 644.79 g/mol, XLogP of 7.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(22S)-18-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,34-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 118331835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).