(2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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

C37H45FN4O5 — CID 73388313

IUPAC(2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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
SMILESCc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCC[C@@H](C)Oc1ccc(F)cc1-c1cccc-3c1
InChIInChI=1S/C37H45FN4O5/c1-23-10-7-8-19-45-37(6)15-17-41(18-16-37)34-32(33(35(43)44)47-36(3,4)5)24(2)39-31-22-29(40-42(31)34)26-12-9-11-25(20-26)28-21-27(38)13-14-30(28)46-23/h9,11-14,20-23,33H,7-8,10,15-19H2,1-6H3,(H,43,44)/t23-,33+/m1/s1
InChIKeyTUDGFKWUXPRJBO-NHRFMIRVSA-N
MW644.79 g/mol
LogP7.78
Rot. Bonds3

About (2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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

(2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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 73388313) has the molecular formula C37H45FN4O5 and a molecular weight of 644.79 g/mol. Its IUPAC name is (2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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(2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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 CID73388313
Molecular FormulaC37H45FN4O5
Molecular Weight644.79 g/mol
Exact Mass644.34
IUPAC Name(2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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
SMILESCc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCC[C@@H](C)Oc1ccc(F)cc1-c1cccc-3c1
InChIInChI=1S/C37H45FN4O5/c1-23-10-7-8-19-45-37(6)15-17-41(18-16-37)34-32(33(35(43)44)47-36(3,4)5)24(2)39-31-22-29(40-42(31)34)26-12-9-11-25(20-26)28-21-27(38)13-14-30(28)46-23/h9,11-14,20-23,33H,7-8,10,15-19H2,1-6H3,(H,43,44)/t23-,33+/m1/s1
InChIKeyTUDGFKWUXPRJBO-NHRFMIRVSA-N
XLogP7.78
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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 (2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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 73388313) is (2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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 (2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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 (2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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 Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCC[C@@H](C)Oc1ccc(F)cc1-c1cccc-3c1.
What is the InChIKey of (2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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 TUDGFKWUXPRJBO-NHRFMIRVSA-N. The full InChI is InChI=1S/C37H45FN4O5/c1-23-10-7-8-19-45-37(6)15-17-41(18-16-37)34-32(33(35(43)44)47-36(3,4)5)24(2)39-31-22-29(40-42(31)34)26-12-9-11-25(20-26)28-21-27(38)13-14-30(28)46-23/h9,11-14,20-23,33H,7-8,10,15-19H2,1-6H3,(H,43,44)/t23-,33+/m1/s1.
What are the key properties of (2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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?
(2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-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 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-[(22R)-17-fluoro-4,22,28-trimethyl-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 73388313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).