(E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide

C28H40N8O4 — CID 142846717

About (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide

(E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (PubChem CID 142846717) has the molecular formula C28H40N8O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
• PubChem CID: 142846717
• Molecular Formula: C28H40N8O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.32
• IUPAC Name: (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
• SMILES: NC(N)=NCCCCNC(=O)/C=C/c1ccc2c(c1)C(C(O)NCCCCN=C(N)N)[C@H](c1ccc(O)cc1)O2
• InChI: InChI=1S/C28H40N8O4/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/h5-12,17,24-26,34,37,39H,1-4,13-16H2,(H,33,38)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24?,25-,26?/m0/s1
• InChIKey: JDUPGKVQHGXING-FJBOOWMMSA-N
• XLogP: 0.75
• TPSA: 219.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?

The IUPAC name of (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (CID 142846717) is (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is NC(N)=NCCCCNC(=O)/C=C/c1ccc2c(c1)C(C(O)NCCCCN=C(N)N)[C@H](c1ccc(O)cc1)O2.

What is the InChIKey of (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?

The InChIKey is JDUPGKVQHGXING-FJBOOWMMSA-N. The full InChI is InChI=1S/C28H40N8O4/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/h5-12,17,24-26,34,37,39H,1-4,13-16H2,(H,33,38)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24?,25-,26?/m0/s1.

What are the key properties of (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?

(E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide has a molecular weight of 552.68 g/mol, XLogP of 0.75, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is sourced from PubChem (CID 142846717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).