2-[(2S)-20-fluoro-34-methyl-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]acetic acid

C32H33FN4O4 — CID 170383059

IUPAC2-[(2S)-20-fluoro-34-methyl-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]acetic acid
SMILESCc1c2ccc3c1nnn3CCCCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C32H33FN4O4/c1-20-25-10-11-29-31(20)34-35-37(29)13-4-2-3-5-15-41-24-8-9-26(28(33)17-24)32(40)36-14-12-21-6-7-22(16-23(21)19-36)27(25)18-30(38)39/h6-11,16-17,27H,2-5,12-15,18-19H2,1H3,(H,38,39)/t27-/m0/s1
InChIKeyGJMZEGWMOBVYHW-MHZLTWQESA-N
MW556.64 g/mol
LogP5.64
Rot. Bonds2

About 2-[(2S)-20-fluoro-34-methyl-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]acetic acid

2-[(2S)-20-fluoro-34-methyl-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]acetic acid (PubChem CID 170383059) has the molecular formula C32H33FN4O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[(2S)-20-fluoro-34-methyl-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]acetic acid.

Molecular Properties

Compound Name2-[(2S)-20-fluoro-34-methyl-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]acetic acid
PubChem CID170383059
Molecular FormulaC32H33FN4O4
Molecular Weight556.64 g/mol
Exact Mass556.25
IUPAC Name2-[(2S)-20-fluoro-34-methyl-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]acetic acid
SMILESCc1c2ccc3c1nnn3CCCCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C32H33FN4O4/c1-20-25-10-11-29-31(20)34-35-37(29)13-4-2-3-5-15-41-24-8-9-26(28(33)17-24)32(40)36-14-12-21-6-7-22(16-23(21)19-36)27(25)18-30(38)39/h6-11,16-17,27H,2-5,12-15,18-19H2,1H3,(H,38,39)/t27-/m0/s1
InChIKeyGJMZEGWMOBVYHW-MHZLTWQESA-N
XLogP5.64
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-20-fluoro-34-methyl-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]acetic acid with MolForge

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Related Compounds

2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
CID 146670091
(2S)-2-[(2R)-20-fluoro-34-methyl-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]propanoic acid
CID 170382925
2-(35,37-dimethyl-2-oxo-4,10-dioxa-1,17,18,19-tetrazaheptacyclo[24.5.3.13,6.15,9.120,24.017,21.029,33]heptatriaconta-3(37),5,7,9(36),18,20,22,24(35),26(34),27,29(33)-undecaen-25-yl)acetic acid
CID 170383267
2-(35,37-dimethyl-2-oxo-10-oxa-1,17,18,19,37-pentazaheptacyclo[24.5.3.13,6.15,9.120,24.017,21.029,33]heptatriaconta-3,5,7,9(36),18,20,22,24(35),26(34),27,29(33)-undecaen-25-yl)acetic acid
CID 170383452
2-(34-methyl-22-oxo-17-oxa-8,9,10,20,23,32-hexazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18(33),19,21(32),26(30),27-decaen-2-yl)acetic acid
CID 170382977
2-(20,34-dimethyl-22-oxo-14,17-dioxa-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)acetic acid
CID 170383233
2-(33-methyl-2-oxo-5-oxa-1,15,16,17-tetrazaheptacyclo[22.5.3.23,9.118,22.04,8.015,19.027,31]pentatriaconta-3,8,16,18,20,22(33),24(32),25,27(31),34-decaen-23-yl)acetic acid
CID 146670813
2-(19,34-dimethyl-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)acetic acid
CID 170383067
2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
CID 170383079
2-[(2R)-20,32-difluoro-34-methyl-22-oxo-17-oxa-5,8,9,10,23-pentazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3,5,7(34),8,18,20,26(30),27,32-decaen-2-yl]acetic acid
CID 170382987
2-(30-fluoro-32-methyl-20-oxo-8,9,10,18,21-pentazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16(31),17,19(30),24(28),25-decaen-2-yl)acetic acid
CID 170383002
2-[(2R)-20-methyl-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]acetic acid
CID 170383175

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-20-fluoro-34-methyl-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]acetic acid?
The IUPAC name of 2-[(2S)-20-fluoro-34-methyl-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]acetic acid (CID 170383059) is 2-[(2S)-20-fluoro-34-methyl-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]acetic acid.
What is the SMILES notation for 2-[(2S)-20-fluoro-34-methyl-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]acetic acid?
The canonical SMILES for 2-[(2S)-20-fluoro-34-methyl-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]acetic acid is Cc1c2ccc3c1nnn3CCCCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(2S)-20-fluoro-34-methyl-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]acetic acid?
The InChIKey is GJMZEGWMOBVYHW-MHZLTWQESA-N. The full InChI is InChI=1S/C32H33FN4O4/c1-20-25-10-11-29-31(20)34-35-37(29)13-4-2-3-5-15-41-24-8-9-26(28(33)17-24)32(40)36-14-12-21-6-7-22(16-23(21)19-36)27(25)18-30(38)39/h6-11,16-17,27H,2-5,12-15,18-19H2,1H3,(H,38,39)/t27-/m0/s1.
What are the key properties of 2-[(2S)-20-fluoro-34-methyl-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]acetic acid?
2-[(2S)-20-fluoro-34-methyl-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]acetic acid has a molecular weight of 556.64 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-20-fluoro-34-methyl-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]acetic acid is sourced from PubChem (CID 170383059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).