2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid

C34H36F2N4O3 — CID 166177962

IUPAC2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid
SMILESCc1c2ccc3c1nnn3CCCCCc1ccc(cc1CC(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2C(C)C(=O)O
InChIInChI=1S/C34H36F2N4O3/c1-20-28-11-12-29-32(20)37-38-40(29)14-5-3-4-6-22-8-10-25(17-26(22)18-30(35)36)33(41)39-15-13-23-7-9-24(16-27(23)19-39)31(28)21(2)34(42)43/h7-12,16-17,21,30-31H,3-6,13-15,18-19H2,1-2H3,(H,42,43)/t21?,31-/m0/s1
InChIKeyNKDJDMJKXOYDIW-LAUUFCHVSA-N
MW586.68 g/mol
LogP6.32
Rot. Bonds4

About 2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid

2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid (PubChem CID 166177962) has the molecular formula C34H36F2N4O3 and a molecular weight of 586.68 g/mol. Its IUPAC name is 2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid.

Molecular Properties

Compound Name2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid
PubChem CID166177962
Molecular FormulaC34H36F2N4O3
Molecular Weight586.68 g/mol
Exact Mass586.28
IUPAC Name2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid
SMILESCc1c2ccc3c1nnn3CCCCCc1ccc(cc1CC(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2C(C)C(=O)O
InChIInChI=1S/C34H36F2N4O3/c1-20-28-11-12-29-32(20)37-38-40(29)14-5-3-4-6-22-8-10-25(17-26(22)18-30(35)36)33(41)39-15-13-23-7-9-24(16-27(23)19-39)31(28)21(2)34(42)43/h7-12,16-17,21,30-31H,3-6,13-15,18-19H2,1-2H3,(H,42,43)/t21?,31-/m0/s1
InChIKeyNKDJDMJKXOYDIW-LAUUFCHVSA-N
XLogP6.32
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid?
The IUPAC name of 2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid (CID 166177962) is 2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid.
What is the SMILES notation for 2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid?
The canonical SMILES for 2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid is Cc1c2ccc3c1nnn3CCCCCc1ccc(cc1CC(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2C(C)C(=O)O.
What is the InChIKey of 2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid?
The InChIKey is NKDJDMJKXOYDIW-LAUUFCHVSA-N. The full InChI is InChI=1S/C34H36F2N4O3/c1-20-28-11-12-29-32(20)37-38-40(29)14-5-3-4-6-22-8-10-25(17-26(22)18-30(35)36)33(41)39-15-13-23-7-9-24(16-27(23)19-39)31(28)21(2)34(42)43/h7-12,16-17,21,30-31H,3-6,13-15,18-19H2,1-2H3,(H,42,43)/t21?,31-/m0/s1.
What are the key properties of 2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid?
2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid has a molecular weight of 586.68 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-17-(2,2-difluoroethyl)-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]propanoic acid is sourced from PubChem (CID 166177962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).