22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile

C36H28N4O4 — CID 140619511

About 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile

22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile (PubChem CID 140619511) has the molecular formula C36H28N4O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile.

Molecular Properties

• Compound Name: 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
• PubChem CID: 140619511
• Molecular Formula: C36H28N4O4
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.21
• IUPAC Name: 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
• SMILES: [C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N([C@@H](C)CCC)C6=O)C(=O)N([C@@H](C)CCC)C2=O
• InChI: InChI=1S/C36H28N4O4/c1-6-8-17(3)39-33(41)22-13-11-21-30-26(38-5)15-25-29-23(34(42)40(36(25)44)18(4)9-7-2)12-10-20(32(29)30)27-19(16-37)14-24(35(39)43)28(22)31(21)27/h10-15,17-18H,6-9H2,1-4H3/t17-,18-/m0/s1
• InChIKey: GIBRVSMMVILNHS-ROUUACIJSA-N
• XLogP: 7.73
• TPSA: 102.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?

The IUPAC name of 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile (CID 140619511) is 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile.

What is the SMILES notation for 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?

The canonical SMILES for 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile is [C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N([C@@H](C)CCC)C6=O)C(=O)N([C@@H](C)CCC)C2=O.

What is the InChIKey of 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?

The InChIKey is GIBRVSMMVILNHS-ROUUACIJSA-N. The full InChI is InChI=1S/C36H28N4O4/c1-6-8-17(3)39-33(41)22-13-11-21-30-26(38-5)15-25-29-23(34(42)40(36(25)44)18(4)9-7-2)12-10-20(32(29)30)27-19(16-37)14-24(35(39)43)28(22)31(21)27/h10-15,17-18H,6-9H2,1-4H3/t17-,18-/m0/s1.

What are the key properties of 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?

22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile has a molecular weight of 580.64 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile is sourced from PubChem (CID 140619511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).