(2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H47FN4O5 — CID 118334535

IUPAC(2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(F)c2c(c1)O[C@@H](C)CCCCOC1(C)CCN(CC1)c1c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1
InChIInChI=1S/C38H47FN4O5/c1-23-19-28(39)33-27-13-10-12-26(21-27)29-22-31-40-25(3)32(34(36(44)45)48-37(4,5)6)35(43(31)41-29)42-16-14-38(7,15-17-42)46-18-9-8-11-24(2)47-30(33)20-23/h10,12-13,19-22,24,34H,8-9,11,14-18H2,1-7H3,(H,44,45)/t24-,34-/m0/s1
InChIKeyVXYRPHHNOQCBEZ-WOPWWUTRSA-N
MW658.82 g/mol
LogP8.09
Rot. Bonds3

About (2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118334535) has the molecular formula C38H47FN4O5 and a molecular weight of 658.82 g/mol. Its IUPAC name is (2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118334535
Molecular FormulaC38H47FN4O5
Molecular Weight658.82 g/mol
Exact Mass658.35
IUPAC Name(2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(F)c2c(c1)O[C@@H](C)CCCCOC1(C)CCN(CC1)c1c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1
InChIInChI=1S/C38H47FN4O5/c1-23-19-28(39)33-27-13-10-12-26(21-27)29-22-31-40-25(3)32(34(36(44)45)48-37(4,5)6)35(43(31)41-29)42-16-14-38(7,15-17-42)46-18-9-8-11-24(2)47-30(33)20-23/h10,12-13,19-22,24,34H,8-9,11,14-18H2,1-7H3,(H,44,45)/t24-,34-/m0/s1
InChIKeyVXYRPHHNOQCBEZ-WOPWWUTRSA-N
XLogP8.09
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.82
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118334535) is (2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(F)c2c(c1)O[C@@H](C)CCCCOC1(C)CCN(CC1)c1c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1.
What is the InChIKey of (2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VXYRPHHNOQCBEZ-WOPWWUTRSA-N. The full InChI is InChI=1S/C38H47FN4O5/c1-23-19-28(39)33-27-13-10-12-26(21-27)29-22-31-40-25(3)32(34(36(44)45)48-37(4,5)6)35(43(31)41-29)42-16-14-38(7,15-17-42)46-18-9-8-11-24(2)47-30(33)20-23/h10,12-13,19-22,24,34H,8-9,11,14-18H2,1-7H3,(H,44,45)/t24-,34-/m0/s1.
What are the key properties of (2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 658.82 g/mol, XLogP of 8.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(22S)-16-fluoro-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(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118334535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).