2-[(2S)-17-(difluoromethoxy)-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

C32H32F2N4O4 — CID 170382793

IUPAC2-[(2S)-17-(difluoromethoxy)-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
SMILESCc1c2ccc3c1nnn3CCCCCc1ccc(cc1OC(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C32H32F2N4O4/c1-19-25-10-11-27-30(19)35-36-38(27)13-4-2-3-5-21-7-9-23(16-28(21)42-32(33)34)31(41)37-14-12-20-6-8-22(15-24(20)18-37)26(25)17-29(39)40/h6-11,15-16,26,32H,2-5,12-14,17-18H2,1H3,(H,39,40)/t26-/m0/s1
InChIKeyOVDAUIVHAPVUQL-SANMLTNESA-N
MW574.63 g/mol
LogP5.87
Rot. Bonds4

About 2-[(2S)-17-(difluoromethoxy)-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

2-[(2S)-17-(difluoromethoxy)-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 (PubChem CID 170382793) has the molecular formula C32H32F2N4O4 and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-[(2S)-17-(difluoromethoxy)-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.

Molecular Properties

Compound Name2-[(2S)-17-(difluoromethoxy)-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
PubChem CID170382793
Molecular FormulaC32H32F2N4O4
Molecular Weight574.63 g/mol
Exact Mass574.24
IUPAC Name2-[(2S)-17-(difluoromethoxy)-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
SMILESCc1c2ccc3c1nnn3CCCCCc1ccc(cc1OC(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C32H32F2N4O4/c1-19-25-10-11-27-30(19)35-36-38(27)13-4-2-3-5-21-7-9-23(16-28(21)42-32(33)34)31(41)37-14-12-20-6-8-22(15-24(20)18-37)26(25)17-29(39)40/h6-11,15-16,26,32H,2-5,12-14,17-18H2,1H3,(H,39,40)/t26-/m0/s1
InChIKeyOVDAUIVHAPVUQL-SANMLTNESA-N
XLogP5.87
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-17-(difluoromethoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-17-(difluoromethoxy)-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?
The IUPAC name of 2-[(2S)-17-(difluoromethoxy)-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 170382793) is 2-[(2S)-17-(difluoromethoxy)-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.
What is the SMILES notation for 2-[(2S)-17-(difluoromethoxy)-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?
The canonical SMILES for 2-[(2S)-17-(difluoromethoxy)-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 is Cc1c2ccc3c1nnn3CCCCCc1ccc(cc1OC(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(2S)-17-(difluoromethoxy)-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?
The InChIKey is OVDAUIVHAPVUQL-SANMLTNESA-N. The full InChI is InChI=1S/C32H32F2N4O4/c1-19-25-10-11-27-30(19)35-36-38(27)13-4-2-3-5-21-7-9-23(16-28(21)42-32(33)34)31(41)37-14-12-20-6-8-22(15-24(20)18-37)26(25)17-29(39)40/h6-11,15-16,26,32H,2-5,12-14,17-18H2,1H3,(H,39,40)/t26-/m0/s1.
What are the key properties of 2-[(2S)-17-(difluoromethoxy)-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?
2-[(2S)-17-(difluoromethoxy)-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 has a molecular weight of 574.63 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-17-(difluoromethoxy)-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 is sourced from PubChem (CID 170382793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).