29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid

C41H39N11O10 — CID 10235788

About 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid

29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid (PubChem CID 10235788) has the molecular formula C41H39N11O10 and a molecular weight of 845.83 g/mol. Its IUPAC name is 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid.

Molecular Properties

• Compound Name: 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid
• PubChem CID: 10235788
• Molecular Formula: C41H39N11O10
• Molecular Weight: 845.83 g/mol
• Exact Mass: 845.29
• IUPAC Name: 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid
• SMILES: NCCNC(=O)c1cc(C(=O)NCCN)c2nc1CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)C1)C2
• InChI: InChI=1S/C41H39N11O10/c42-1-3-44-36(53)28-13-29(37(54)45-4-2-43)35-19-52-16-26-7-22(40(59)60)11-32(48-26)30-9-20(38(55)56)5-24(46-30)14-51(18-34(28)50-35)15-25-6-21(39(57)58)10-31(47-25)33-12-23(41(61)62)8-27(17-52)49-33/h5-13H,1-4,14-19,42-43H2,(H,44,53)(H,45,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
• InChIKey: IBTSDAZNWKVHQX-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 330.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.83
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid?

The IUPAC name of 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid (CID 10235788) is 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid.

What is the SMILES notation for 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid?

The canonical SMILES for 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid is NCCNC(=O)c1cc(C(=O)NCCN)c2nc1CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)C1)C2.

What is the InChIKey of 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid?

The InChIKey is IBTSDAZNWKVHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N11O10/c42-1-3-44-36(53)28-13-29(37(54)45-4-2-43)35-19-52-16-26-7-22(40(59)60)11-32(48-26)30-9-20(38(55)56)5-24(46-30)14-51(18-34(28)50-35)15-25-6-21(39(57)58)10-31(47-25)33-12-23(41(61)62)8-27(17-52)49-33/h5-13H,1-4,14-19,42-43H2,(H,44,53)(H,45,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62).

What are the key properties of 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid?

29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid has a molecular weight of 845.83 g/mol, XLogP of 1.20, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid is sourced from PubChem (CID 10235788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).