(2S)-2-[(22S)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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

C43H57FN4O6 — CID 118316372

About (2S)-2-[(22S)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 118316372) has the molecular formula C43H57FN4O6 and a molecular weight of 744.95 g/mol. Its IUPAC name is (2S)-2-[(22S)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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: 118316372
• Molecular Formula: C43H57FN4O6
• Molecular Weight: 744.95 g/mol
• Exact Mass: 744.43
• IUPAC Name: (2S)-2-[(22S)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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: Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1CNCC(C)(C)O)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1
• InChI: InChI=1S/C43H57FN4O6/c1-27-12-9-10-21-52-43(8)17-19-47(20-18-43)39-36(37(40(49)50)54-41(3,4)5)28(2)33(24-45-26-42(6,7)51)38-46-34(25-48(38)39)30-14-11-13-29(22-30)32-23-31(44)15-16-35(32)53-27/h11,13-16,22-23,25,27,37,45,51H,9-10,12,17-21,24,26H2,1-8H3,(H,49,50)/t27-,37-/m0/s1
• InChIKey: ZGZLNMZYTZDTFZ-ZSQPVGNWSA-N
• XLogP: 8.24
• TPSA: 117.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.95
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22S)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 118316372) is (2S)-2-[(22S)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1CNCC(C)(C)O)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1.

What is the InChIKey of (2S)-2-[(22S)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 ZGZLNMZYTZDTFZ-ZSQPVGNWSA-N. The full InChI is InChI=1S/C43H57FN4O6/c1-27-12-9-10-21-52-43(8)17-19-47(20-18-43)39-36(37(40(49)50)54-41(3,4)5)28(2)33(24-45-26-42(6,7)51)38-46-34(25-48(38)39)30-14-11-13-29(22-30)32-23-31(44)15-16-35(32)53-27/h11,13-16,22-23,25,27,37,45,51H,9-10,12,17-21,24,26H2,1-8H3,(H,49,50)/t27-,37-/m0/s1.

What are the key properties of (2S)-2-[(22S)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 744.95 g/mol, XLogP of 8.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(22S)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 118316372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).