CID 162227565

C38H64BIN8O6S3 — CID 162227565

About CID 162227565

CID 162227565 (PubChem CID 162227565) has the molecular formula C38H64BIN8O6S3 and a molecular weight of 962.90 g/mol.

Molecular Properties

• Compound Name: CID 162227565
• PubChem CID: 162227565
• Molecular Formula: C38H64BIN8O6S3
• Molecular Weight: 962.90 g/mol
• Exact Mass: 962.32
• IUPAC Name: —
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)C[C@@H](C)CC[C@H](C)NC(=O)OCc2cncs2)C(C)C)cs1.C[C@H](N)CC[C@H](C)NC(=O)OCc1cncs1.I.[B]C
• InChI: InChI=1S/C26H41N5O4S2.C11H19N3O2S.CH3B.HI/c1-16(2)23(30-25(33)31(7)12-20-14-36-24(29-20)17(3)4)22(32)10-18(5)8-9-19(6)28-26(34)35-13-21-11-27-15-37-21;1-8(12)3-4-9(2)14-11(15)16-6-10-5-13-7-17-10;1-2;/h11,14-19,23H,8-10,12-13H2,1-7H3,(H,28,34)(H,30,33);5,7-9H,3-4,6,12H2,1-2H3,(H,14,15);1H3;1H/t18-,19-,23-;8-,9-;;/m00../s1
• InChIKey: SZJMVKDSJALPPK-FWOTTZGMSA-N
• XLogP: 8.29
• TPSA: 190.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.90
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162227565?

The IUPAC name of CID 162227565 (CID 162227565) is not available.

What is the SMILES notation for CID 162227565?

The canonical SMILES for CID 162227565 is CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)C[C@@H](C)CC[C@H](C)NC(=O)OCc2cncs2)C(C)C)cs1.C[C@H](N)CC[C@H](C)NC(=O)OCc1cncs1.I.[B]C.

What is the InChIKey of CID 162227565?

The InChIKey is SZJMVKDSJALPPK-FWOTTZGMSA-N. The full InChI is InChI=1S/C26H41N5O4S2.C11H19N3O2S.CH3B.HI/c1-16(2)23(30-25(33)31(7)12-20-14-36-24(29-20)17(3)4)22(32)10-18(5)8-9-19(6)28-26(34)35-13-21-11-27-15-37-21;1-8(12)3-4-9(2)14-11(15)16-6-10-5-13-7-17-10;1-2;/h11,14-19,23H,8-10,12-13H2,1-7H3,(H,28,34)(H,30,33);5,7-9H,3-4,6,12H2,1-2H3,(H,14,15);1H3;1H/t18-,19-,23-;8-,9-;;/m00../s1.

What are the key properties of CID 162227565?

CID 162227565 has a molecular weight of 962.90 g/mol, XLogP of 8.29, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162227565 is sourced from PubChem (CID 162227565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).