(2S)-2-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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

C35H41FN4O6 — CID 118336067

IUPAC(2S)-2-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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)OCCOCCOc1cc(F)ccc1-c1cccc-3c1
InChIInChI=1S/C35H41FN4O6/c1-22-30(31(33(41)42)46-34(2,3)4)32-39-13-11-35(5,12-14-39)45-18-16-43-15-17-44-28-20-25(36)9-10-26(28)23-7-6-8-24(19-23)27-21-29(37-22)40(32)38-27/h6-10,19-21,31H,11-18H2,1-5H3,(H,41,42)/t31-/m0/s1
InChIKeyKVOFRICMGYHVAM-HKBQPEDESA-N
MW632.73 g/mol
LogP6.24
Rot. Bonds3

About (2S)-2-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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 118336067) has the molecular formula C35H41FN4O6 and a molecular weight of 632.73 g/mol. Its IUPAC name is (2S)-2-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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 CID118336067
Molecular FormulaC35H41FN4O6
Molecular Weight632.73 g/mol
Exact Mass632.30
IUPAC Name(2S)-2-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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)OCCOCCOc1cc(F)ccc1-c1cccc-3c1
InChIInChI=1S/C35H41FN4O6/c1-22-30(31(33(41)42)46-34(2,3)4)32-39-13-11-35(5,12-14-39)45-18-16-43-15-17-44-28-20-25(36)9-10-26(28)23-7-6-8-24(19-23)27-21-29(37-22)40(32)38-27/h6-10,19-21,31H,11-18H2,1-5H3,(H,41,42)/t31-/m0/s1
InChIKeyKVOFRICMGYHVAM-HKBQPEDESA-N
XLogP6.24
TPSA107.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (2S)-2-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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 118336067) is (2S)-2-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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)OCCOCCOc1cc(F)ccc1-c1cccc-3c1.
What is the InChIKey of (2S)-2-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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 KVOFRICMGYHVAM-HKBQPEDESA-N. The full InChI is InChI=1S/C35H41FN4O6/c1-22-30(31(33(41)42)46-34(2,3)4)32-39-13-11-35(5,12-14-39)45-18-16-43-15-17-44-28-20-25(36)9-10-26(28)23-7-6-8-24(19-23)27-21-29(37-22)40(32)38-27/h6-10,19-21,31H,11-18H2,1-5H3,(H,41,42)/t31-/m0/s1.
What are the key properties of (2S)-2-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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 632.73 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-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 118336067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).