(2R)-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

C33H35FN4O4 — CID 170382921

IUPAC(2R)-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
SMILESCc1c2ccc3c1nnn3CCCCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@H]2[C@@H](C)C(=O)O
InChIInChI=1S/C33H35FN4O4/c1-20-26-11-12-29-31(20)35-36-38(29)14-5-3-4-6-16-42-25-9-10-27(28(34)18-25)32(39)37-15-13-22-7-8-23(17-24(22)19-37)30(26)21(2)33(40)41/h7-12,17-18,21,30H,3-6,13-16,19H2,1-2H3,(H,40,41)/t21-,30-/m1/s1
InChIKeyOMQATFSDHAWQHJ-IIMAJNMQSA-N
MW570.67 g/mol
LogP5.88
Rot. Bonds2

About (2R)-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

(2R)-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 (PubChem CID 170382921) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is (2R)-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.

Molecular Properties

Compound Name(2R)-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
PubChem CID170382921
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC Name(2R)-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
SMILESCc1c2ccc3c1nnn3CCCCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@H]2[C@@H](C)C(=O)O
InChIInChI=1S/C33H35FN4O4/c1-20-26-11-12-29-31(20)35-36-38(29)14-5-3-4-6-16-42-25-9-10-27(28(34)18-25)32(39)37-15-13-22-7-8-23(17-24(22)19-37)30(26)21(2)33(40)41/h7-12,17-18,21,30H,3-6,13-16,19H2,1-2H3,(H,40,41)/t21-,30-/m1/s1
InChIKeyOMQATFSDHAWQHJ-IIMAJNMQSA-N
XLogP5.88
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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?
The IUPAC name of (2R)-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 170382921) is (2R)-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.
What is the SMILES notation for (2R)-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?
The canonical SMILES for (2R)-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 is Cc1c2ccc3c1nnn3CCCCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@H]2[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-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?
The InChIKey is OMQATFSDHAWQHJ-IIMAJNMQSA-N. The full InChI is InChI=1S/C33H35FN4O4/c1-20-26-11-12-29-31(20)35-36-38(29)14-5-3-4-6-16-42-25-9-10-27(28(34)18-25)32(39)37-15-13-22-7-8-23(17-24(22)19-37)30(26)21(2)33(40)41/h7-12,17-18,21,30H,3-6,13-16,19H2,1-2H3,(H,40,41)/t21-,30-/m1/s1.
What are the key properties of (2R)-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?
(2R)-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 has a molecular weight of 570.67 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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 is sourced from PubChem (CID 170382921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).