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

C31H31F2N5O4 — CID 170382987

IUPAC2-[(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
SMILESCc1c2cnc3c1nnn3CCCCCCOc1cc(F)c(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@H]2CC(=O)O
InChIInChI=1S/C31H31F2N5O4/c1-18-24-16-34-30-29(18)35-36-38(30)9-4-2-3-5-11-42-22-13-25(32)28(26(33)14-22)31(41)37-10-8-19-6-7-20(12-21(19)17-37)23(24)15-27(39)40/h6-7,12-14,16,23H,2-5,8-11,15,17H2,1H3,(H,39,40)/t23-/m1/s1
InChIKeyOLEQUNOYNUAAFL-HSZRJFAPSA-N
MW575.62 g/mol
LogP5.17
Rot. Bonds2

About 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

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 (PubChem CID 170382987) has the molecular formula C31H31F2N5O4 and a molecular weight of 575.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID170382987
Molecular FormulaC31H31F2N5O4
Molecular Weight575.62 g/mol
Exact Mass575.23
IUPAC Name2-[(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
SMILESCc1c2cnc3c1nnn3CCCCCCOc1cc(F)c(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@H]2CC(=O)O
InChIInChI=1S/C31H31F2N5O4/c1-18-24-16-34-30-29(18)35-36-38(30)9-4-2-3-5-11-42-22-13-25(32)28(26(33)14-22)31(41)37-10-8-19-6-7-20(12-21(19)17-37)23(24)15-27(39)40/h6-7,12-14,16,23H,2-5,8-11,15,17H2,1H3,(H,39,40)/t23-/m1/s1
InChIKeyOLEQUNOYNUAAFL-HSZRJFAPSA-N
XLogP5.17
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid
CID 170382856
2-[(2R)-19-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid
CID 170382851
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-(19,31-dimethyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid
CID 170383462
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-(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-(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-(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-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid
CID 170383033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2cnc3c1nnn3CCCCCCOc1cc(F)c(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@H]2CC(=O)O.
What is the InChIKey of 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?
The InChIKey is OLEQUNOYNUAAFL-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H31F2N5O4/c1-18-24-16-34-30-29(18)35-36-38(30)9-4-2-3-5-11-42-22-13-25(32)28(26(33)14-22)31(41)37-10-8-19-6-7-20(12-21(19)17-37)23(24)15-27(39)40/h6-7,12-14,16,23H,2-5,8-11,15,17H2,1H3,(H,39,40)/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 575.62 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170382987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).