2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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

C33H33F3N4O3 — CID 166177965

IUPAC2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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
SMILESCc1c2ccc3c1nnn3CCCCCc1ccc(cc1CC(F)(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C33H33F3N4O3/c1-20-27-10-11-29-31(20)37-38-40(29)13-4-2-3-5-21-7-9-24(16-25(21)18-33(34,35)36)32(43)39-14-12-22-6-8-23(15-26(22)19-39)28(27)17-30(41)42/h6-11,15-16,28H,2-5,12-14,17-19H2,1H3,(H,41,42)/t28-/m0/s1
InChIKeyPFVRYGHLNCIFSS-NDEPHWFRSA-N
MW590.65 g/mol
LogP6.38
Rot. Bonds3

About 2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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

2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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 (PubChem CID 166177965) has the molecular formula C33H33F3N4O3 and a molecular weight of 590.65 g/mol. Its IUPAC name is 2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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.

Molecular Properties

Compound Name2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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
PubChem CID166177965
Molecular FormulaC33H33F3N4O3
Molecular Weight590.65 g/mol
Exact Mass590.25
IUPAC Name2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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
SMILESCc1c2ccc3c1nnn3CCCCCc1ccc(cc1CC(F)(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C33H33F3N4O3/c1-20-27-10-11-29-31(20)37-38-40(29)13-4-2-3-5-21-7-9-24(16-25(21)18-33(34,35)36)32(43)39-14-12-22-6-8-23(15-26(22)19-39)28(27)17-30(41)42/h6-11,15-16,28H,2-5,12-14,17-19H2,1H3,(H,41,42)/t28-/m0/s1
InChIKeyPFVRYGHLNCIFSS-NDEPHWFRSA-N
XLogP6.38
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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?
The IUPAC name of 2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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 166177965) is 2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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.
What is the SMILES notation for 2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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?
The canonical SMILES for 2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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 is Cc1c2ccc3c1nnn3CCCCCc1ccc(cc1CC(F)(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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?
The InChIKey is PFVRYGHLNCIFSS-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H33F3N4O3/c1-20-27-10-11-29-31(20)37-38-40(29)13-4-2-3-5-21-7-9-24(16-25(21)18-33(34,35)36)32(43)39-14-12-22-6-8-23(15-26(22)19-39)28(27)17-30(41)42/h6-11,15-16,28H,2-5,12-14,17-19H2,1H3,(H,41,42)/t28-/m0/s1.
What are the key properties of 2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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?
2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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 has a molecular weight of 590.65 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-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 is sourced from PubChem (CID 166177965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).