N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide

C33H63N5O9S4Si — CID 58383076

About N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide

N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide (PubChem CID 58383076) has the molecular formula C33H63N5O9S4Si and a molecular weight of 830.25 g/mol. Its IUPAC name is N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide.

Molecular Properties

• Compound Name: N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide
• PubChem CID: 58383076
• Molecular Formula: C33H63N5O9S4Si
• Molecular Weight: 830.25 g/mol
• Exact Mass: 829.33
• IUPAC Name: N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide
• SMILES: O=C(CCS)CCN(CCNC(=O)CCN(CCC[Si](O)(O)O)CCC(=O)NCCN(CCC(=O)CCS)CCC(=O)CCS)CCC(=O)CCS
• InChI: InChI=1S/C33H63N5O9S4Si/c39-28(8-23-48)2-15-37(16-3-29(40)9-24-49)21-12-34-32(43)6-19-36(14-1-27-52(45,46)47)20-7-33(44)35-13-22-38(17-4-30(41)10-25-50)18-5-31(42)11-26-51/h45-51H,1-27H2,(H,34,43)(H,35,44)
• InChIKey: DMGAVJXNMFZAIY-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 196.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.25
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide?

The IUPAC name of N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide (CID 58383076) is N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide.

What is the SMILES notation for N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide?

The canonical SMILES for N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide is O=C(CCS)CCN(CCNC(=O)CCN(CCC[Si](O)(O)O)CCC(=O)NCCN(CCC(=O)CCS)CCC(=O)CCS)CCC(=O)CCS.

What is the InChIKey of N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide?

The InChIKey is DMGAVJXNMFZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N5O9S4Si/c39-28(8-23-48)2-15-37(16-3-29(40)9-24-49)21-12-34-32(43)6-19-36(14-1-27-52(45,46)47)20-7-33(44)35-13-22-38(17-4-30(41)10-25-50)18-5-31(42)11-26-51/h45-51H,1-27H2,(H,34,43)(H,35,44).

What are the key properties of N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide?

N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide has a molecular weight of 830.25 g/mol, XLogP of 0.33, 36 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide is sourced from PubChem (CID 58383076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).