CID 137332077

C27H45N10O8Se — CID 137332077

About CID 137332077

CID 137332077 (PubChem CID 137332077) has the molecular formula C27H45N10O8Se and a molecular weight of 716.68 g/mol.

Molecular Properties

• Compound Name: CID 137332077
• PubChem CID: 137332077
• Molecular Formula: C27H45N10O8Se
• Molecular Weight: 716.68 g/mol
• Exact Mass: 717.26
• IUPAC Name: —
• SMILES: C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)[Se]
• InChI: InChI=1S/C27H45N10O8Se/c1-13(28)25(44)37-11-5-8-18(37)23(42)34-16(12-19(38)39)22(41)35-20(14(2)46)24(43)33-15(6-3-9-32-27(30)31)26(45)36-10-4-7-17(36)21(29)40/h13-18,20H,3-12,28H2,1-2H3,(H2,29,40)(H,33,43)(H,34,42)(H,35,41)(H,38,39)(H4,30,31,32)/t13-,14+,15-,16-,17-,18-,20-/m0/s1
• InChIKey: CYYOBBXKKHCHJL-OGQIGFOHSA-N
• XLogP: -4.24
• TPSA: 298.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.68
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 137332077?

The IUPAC name of CID 137332077 (CID 137332077) is not available.

What is the SMILES notation for CID 137332077?

The canonical SMILES for CID 137332077 is C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)[Se].

What is the InChIKey of CID 137332077?

The InChIKey is CYYOBBXKKHCHJL-OGQIGFOHSA-N. The full InChI is InChI=1S/C27H45N10O8Se/c1-13(28)25(44)37-11-5-8-18(37)23(42)34-16(12-19(38)39)22(41)35-20(14(2)46)24(43)33-15(6-3-9-32-27(30)31)26(45)36-10-4-7-17(36)21(29)40/h13-18,20H,3-12,28H2,1-2H3,(H2,29,40)(H,33,43)(H,34,42)(H,35,41)(H,38,39)(H4,30,31,32)/t13-,14+,15-,16-,17-,18-,20-/m0/s1.

What are the key properties of CID 137332077?

CID 137332077 has a molecular weight of 716.68 g/mol, XLogP of -4.24, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 137332077 is sourced from PubChem (CID 137332077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).