(2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

C28H38N8O4 — CID 91565318

About (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

(2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 91565318) has the molecular formula C28H38N8O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
• PubChem CID: 91565318
• Molecular Formula: C28H38N8O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.30
• IUPAC Name: (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
• SMILES: NC(N)=NCCCCNC(=O)C=Cc1ccc2c(c1)[C@H](C(=O)NCCCCN=C(N)N)[C@H](c1ccc(O)cc1)O2
• InChI: InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/t24-,25-/m0/s1
• InChIKey: KVYNYRIOAYQBFK-DQEYMECFSA-N
• XLogP: 0.96
• TPSA: 216.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?

The IUPAC name of (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide (CID 91565318) is (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide.

What is the SMILES notation for (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?

The canonical SMILES for (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide is NC(N)=NCCCCNC(=O)C=Cc1ccc2c(c1)[C@H](C(=O)NCCCCN=C(N)N)[C@H](c1ccc(O)cc1)O2.

What is the InChIKey of (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?

The InChIKey is KVYNYRIOAYQBFK-DQEYMECFSA-N. The full InChI is InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/t24-,25-/m0/s1.

What are the key properties of (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?

(2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 0.96, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91565318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).