2-(18,30-dichloro-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)-2-methylpropanoic acid

C32H32Cl2N4O4 — CID 146669826

IUPAC2-(18,30-dichloro-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)-2-methylpropanoic acid
SMILESCc1c2ccc3c1nnn3CCCCOc1cc(Cl)c(c(Cl)c1)C(=O)N1CCc3ccc(cc3C1)C2C(C)(C)C(=O)O
InChIInChI=1S/C32H32Cl2N4O4/c1-18-23-8-9-26-29(18)35-36-38(26)11-4-5-13-42-22-15-24(33)27(25(34)16-22)30(39)37-12-10-19-6-7-20(14-21(19)17-37)28(23)32(2,3)31(40)41/h6-9,14-16,28H,4-5,10-13,17H2,1-3H3,(H,40,41)
InChIKeyFLZDPFFERDKEDS-UHFFFAOYSA-N
MW607.54 g/mol
LogP6.66
Rot. Bonds2

About 2-(18,30-dichloro-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)-2-methylpropanoic acid

2-(18,30-dichloro-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)-2-methylpropanoic acid (PubChem CID 146669826) has the molecular formula C32H32Cl2N4O4 and a molecular weight of 607.54 g/mol. Its IUPAC name is 2-(18,30-dichloro-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)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(18,30-dichloro-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)-2-methylpropanoic acid
PubChem CID146669826
Molecular FormulaC32H32Cl2N4O4
Molecular Weight607.54 g/mol
Exact Mass606.18
IUPAC Name2-(18,30-dichloro-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)-2-methylpropanoic acid
SMILESCc1c2ccc3c1nnn3CCCCOc1cc(Cl)c(c(Cl)c1)C(=O)N1CCc3ccc(cc3C1)C2C(C)(C)C(=O)O
InChIInChI=1S/C32H32Cl2N4O4/c1-18-23-8-9-26-29(18)35-36-38(26)11-4-5-13-42-22-15-24(33)27(25(34)16-22)30(39)37-12-10-19-6-7-20(14-21(19)17-37)28(23)32(2,3)31(40)41/h6-9,14-16,28H,4-5,10-13,17H2,1-3H3,(H,40,41)
InChIKeyFLZDPFFERDKEDS-UHFFFAOYSA-N
XLogP6.66
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.54
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(18,30-dichloro-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)-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(18,30-dichloro-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)-2-methylpropanoic acid?
The IUPAC name of 2-(18,30-dichloro-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)-2-methylpropanoic acid (CID 146669826) is 2-(18,30-dichloro-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)-2-methylpropanoic acid.
What is the SMILES notation for 2-(18,30-dichloro-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)-2-methylpropanoic acid?
The canonical SMILES for 2-(18,30-dichloro-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)-2-methylpropanoic acid is Cc1c2ccc3c1nnn3CCCCOc1cc(Cl)c(c(Cl)c1)C(=O)N1CCc3ccc(cc3C1)C2C(C)(C)C(=O)O.
What is the InChIKey of 2-(18,30-dichloro-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)-2-methylpropanoic acid?
The InChIKey is FLZDPFFERDKEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O4/c1-18-23-8-9-26-29(18)35-36-38(26)11-4-5-13-42-22-15-24(33)27(25(34)16-22)30(39)37-12-10-19-6-7-20(14-21(19)17-37)28(23)32(2,3)31(40)41/h6-9,14-16,28H,4-5,10-13,17H2,1-3H3,(H,40,41).
What are the key properties of 2-(18,30-dichloro-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)-2-methylpropanoic acid?
2-(18,30-dichloro-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)-2-methylpropanoic acid has a molecular weight of 607.54 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18,30-dichloro-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)-2-methylpropanoic acid is sourced from PubChem (CID 146669826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).