CID 137185098

C32H33N5Na3O10 — CID 137185098

About CID 137185098

CID 137185098 (PubChem CID 137185098) has the molecular formula C32H33N5Na3O10 and a molecular weight of 716.61 g/mol.

Molecular Properties

• Compound Name: CID 137185098
• PubChem CID: 137185098
• Molecular Formula: C32H33N5Na3O10
• Molecular Weight: 716.61 g/mol
• Exact Mass: 716.19
• IUPAC Name: —
• SMILES: C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21.[Na].[Na].[Na]
• InChI: InChI=1S/C32H33N5O10.3Na/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41;;;/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43);;;/t22-,23+,25+;;;/m1.../s1
• InChIKey: HWZITLICMMNCAQ-GVNLSHJKSA-N
• XLogP: -0.20
• TPSA: 239.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.61
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 137185098?

The IUPAC name of CID 137185098 (CID 137185098) is not available.

What is the SMILES notation for CID 137185098?

The canonical SMILES for CID 137185098 is C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21.[Na].[Na].[Na].

What is the InChIKey of CID 137185098?

The InChIKey is HWZITLICMMNCAQ-GVNLSHJKSA-N. The full InChI is InChI=1S/C32H33N5O10.3Na/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41;;;/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43);;;/t22-,23+,25+;;;/m1.../s1.

What are the key properties of CID 137185098?

CID 137185098 has a molecular weight of 716.61 g/mol, XLogP of -0.20, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 137185098 is sourced from PubChem (CID 137185098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).