2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid

C33H34F2N4O4 — CID 170383020

IUPAC2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H]1c2ccc3c(c2)CN(CC3)C(=O)c2c(F)cc(cc2F)OCCCCCCn2nnc3cc1ccc32
InChIInChI=1S/C33H34F2N4O4/c1-33(2,32(41)42)30-21-8-7-20-11-13-38(19-23(20)15-21)31(40)29-25(34)17-24(18-26(29)35)43-14-6-4-3-5-12-39-28-10-9-22(30)16-27(28)36-37-39/h7-10,15-18,30H,3-6,11-14,19H2,1-2H3,(H,41,42)/t30-/m0/s1
InChIKeyBLFPEQDDVJVFEM-PMERELPUSA-N
MW588.66 g/mol
LogP6.10
Rot. Bonds2

About 2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid

2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid (PubChem CID 170383020) has the molecular formula C33H34F2N4O4 and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid
PubChem CID170383020
Molecular FormulaC33H34F2N4O4
Molecular Weight588.66 g/mol
Exact Mass588.25
IUPAC Name2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H]1c2ccc3c(c2)CN(CC3)C(=O)c2c(F)cc(cc2F)OCCCCCCn2nnc3cc1ccc32
InChIInChI=1S/C33H34F2N4O4/c1-33(2,32(41)42)30-21-8-7-20-11-13-38(19-23(20)15-21)31(40)29-25(34)17-24(18-26(29)35)43-14-6-4-3-5-12-39-28-10-9-22(30)16-27(28)36-37-39/h7-10,15-18,30H,3-6,11-14,19H2,1-2H3,(H,41,42)/t30-/m0/s1
InChIKeyBLFPEQDDVJVFEM-PMERELPUSA-N
XLogP6.10
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid (CID 170383020) is 2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)[C@H]1c2ccc3c(c2)CN(CC3)C(=O)c2c(F)cc(cc2F)OCCCCCCn2nnc3cc1ccc32.
What is the InChIKey of 2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid?
The InChIKey is BLFPEQDDVJVFEM-PMERELPUSA-N. The full InChI is InChI=1S/C33H34F2N4O4/c1-33(2,32(41)42)30-21-8-7-20-11-13-38(19-23(20)15-21)31(40)29-25(34)17-24(18-26(29)35)43-14-6-4-3-5-12-39-28-10-9-22(30)16-27(28)36-37-39/h7-10,15-18,30H,3-6,11-14,19H2,1-2H3,(H,41,42)/t30-/m0/s1.
What are the key properties of 2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid?
2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid has a molecular weight of 588.66 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 170383020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).