CID 160804017

C79H106IN15O10S4 — CID 160804017

About CID 160804017

CID 160804017 (PubChem CID 160804017) has the molecular formula C79H106IN15O10S4 and a molecular weight of 1681.99 g/mol.

Molecular Properties

• Compound Name: CID 160804017
• PubChem CID: 160804017
• Molecular Formula: C79H106IN15O10S4
• Molecular Weight: 1681.99 g/mol
• Exact Mass: 1680.62
• IUPAC Name: —
• SMILES: C.C.CC(C)c1nc(CN(C)C(=O)N[C@@H](Cn2cccn2)C(=O)C[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](Cn2cccn2)C(=O)O)cs1.I.N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.[2H]O
• InChI: InChI=1S/C39H47N7O4S2.C23H27N3O2S.C15H21N5O3S.2CH4.HI.H2O/c1-28(2)37-42-33(26-51-37)23-45(3)38(48)44-35(24-46-18-10-17-41-46)36(47)21-31(19-29-11-6-4-7-12-29)15-16-32(20-30-13-8-5-9-14-30)43-39(49)50-25-34-22-40-27-52-34;24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;1-10(2)13-17-11(9-24-13)7-19(3)15(23)18-12(14(21)22)8-20-6-4-5-16-20;;;;/h4-14,17-18,22,26-28,31-32,35H,15-16,19-21,23-25H2,1-3H3,(H,43,49)(H,44,48);1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);4-6,9-10,12H,7-8H2,1-3H3,(H,18,23)(H,21,22);2*1H4;1H;1H2/t31-,32-,35-;20-,21-;12-;;;;/m000..../s1/i/hD
• InChIKey: NCDABBYBRQVZQB-JABFUTLSSA-N
• XLogP: 14.42
• TPSA: 340.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1681.99
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160804017?

The IUPAC name of CID 160804017 (CID 160804017) is not available.

What is the SMILES notation for CID 160804017?

The canonical SMILES for CID 160804017 is C.C.CC(C)c1nc(CN(C)C(=O)N[C@@H](Cn2cccn2)C(=O)C[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](Cn2cccn2)C(=O)O)cs1.I.N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.[2H]O.

What is the InChIKey of CID 160804017?

The InChIKey is NCDABBYBRQVZQB-JABFUTLSSA-N. The full InChI is InChI=1S/C39H47N7O4S2.C23H27N3O2S.C15H21N5O3S.2CH4.HI.H2O/c1-28(2)37-42-33(26-51-37)23-45(3)38(48)44-35(24-46-18-10-17-41-46)36(47)21-31(19-29-11-6-4-7-12-29)15-16-32(20-30-13-8-5-9-14-30)43-39(49)50-25-34-22-40-27-52-34;24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;1-10(2)13-17-11(9-24-13)7-19(3)15(23)18-12(14(21)22)8-20-6-4-5-16-20;;;;/h4-14,17-18,22,26-28,31-32,35H,15-16,19-21,23-25H2,1-3H3,(H,43,49)(H,44,48);1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);4-6,9-10,12H,7-8H2,1-3H3,(H,18,23)(H,21,22);2*1H4;1H;1H2/t31-,32-,35-;20-,21-;12-;;;;/m000..../s1/i/hD.

What are the key properties of CID 160804017?

CID 160804017 has a molecular weight of 1681.99 g/mol, XLogP of 14.42, 36 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160804017 is sourced from PubChem (CID 160804017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).