ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate

C30H34N2O4 — CID 101441289

IUPACditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2[C@H]([C@H]3C=Cc4ccccc4[C@H]31)[C@H]1c3ccccc3[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H34N2O4/c1-29(2,3)35-27(33)31-23-18-12-8-7-11-17(18)15-16-21(23)22-24-19-13-9-10-14-20(19)25(26(22)31)32(24)28(34)36-30(4,5)6/h7-16,21-26H,1-6H3/t21-,22-,23-,24-,25+,26-/m1/s1
InChIKeyBIKHDPNOIBSTHX-DWWGGXHQSA-N
MW486.61 g/mol
LogP6.65
Rot. Bonds

About ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate

ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate (PubChem CID 101441289) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate
PubChem CID101441289
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Nameditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2[C@H]([C@H]3C=Cc4ccccc4[C@H]31)[C@H]1c3ccccc3[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H34N2O4/c1-29(2,3)35-27(33)31-23-18-12-8-7-11-17(18)15-16-21(23)22-24-19-13-9-10-14-20(19)25(26(22)31)32(24)28(34)36-30(4,5)6/h7-16,21-26H,1-6H3/t21-,22-,23-,24-,25+,26-/m1/s1
InChIKeyBIKHDPNOIBSTHX-DWWGGXHQSA-N
XLogP6.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate (CID 101441289) is ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate is CC(C)(C)OC(=O)N1[C@@H]2[C@H]([C@H]3C=Cc4ccccc4[C@H]31)[C@H]1c3ccccc3[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate?
The InChIKey is BIKHDPNOIBSTHX-DWWGGXHQSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-29(2,3)35-27(33)31-23-18-12-8-7-11-17(18)15-16-21(23)22-24-19-13-9-10-14-20(19)25(26(22)31)32(24)28(34)36-30(4,5)6/h7-16,21-26H,1-6H3/t21-,22-,23-,24-,25+,26-/m1/s1.
What are the key properties of ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate?
ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate has a molecular weight of 486.61 g/mol, XLogP of 6.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate is sourced from PubChem (CID 101441289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).