N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C28H25N3O7S2 — CID 170391073

About N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 170391073) has the molecular formula C28H25N3O7S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• PubChem CID: 170391073
• Molecular Formula: C28H25N3O7S2
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.11
• IUPAC Name: N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• SMILES: NC(=O)[C@H](CNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)CNC1CSSC1
• InChI: InChI=1S/C28H25N3O7S2/c29-25(34)15(10-30-16-12-39-40-13-16)11-31-26(35)14-1-4-19-22(7-14)28(38-27(19)36)20-5-2-17(32)8-23(20)37-24-9-18(33)3-6-21(24)28/h1-9,15-16,30,32-33H,10-13H2,(H2,29,34)(H,31,35)/t15-/m0/s1
• InChIKey: NBTJBQYDJLLQKC-HNNXBMFYSA-N
• XLogP: 2.85
• TPSA: 160.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The IUPAC name of N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 170391073) is N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The canonical SMILES for N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is NC(=O)[C@H](CNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)CNC1CSSC1.

What is the InChIKey of N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The InChIKey is NBTJBQYDJLLQKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H25N3O7S2/c29-25(34)15(10-30-16-12-39-40-13-16)11-31-26(35)14-1-4-19-22(7-14)28(38-27(19)36)20-5-2-17(32)8-23(20)37-24-9-18(33)3-6-21(24)28/h1-9,15-16,30,32-33H,10-13H2,(H2,29,34)(H,31,35)/t15-/m0/s1.

What are the key properties of N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 579.66 g/mol, XLogP of 2.85, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-2-[(dithiolan-4-ylamino)methyl]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 170391073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).