5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid

C36H42N8O5S2 — CID 123828551

About 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 123828551) has the molecular formula C36H42N8O5S2 and a molecular weight of 730.92 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid
• PubChem CID: 123828551
• Molecular Formula: C36H42N8O5S2
• Molecular Weight: 730.92 g/mol
• Exact Mass: 730.27
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)c1sccc1NS(=O)c1cc(-c2ccccc2CN2CCN(Cc3ccncc3)CC2)cc2c1OCC2)C(=O)O
• InChI: InChI=1S/C36H42N8O5S2/c37-36(38)40-11-3-6-30(35(46)47)41-34(45)33-29(10-19-50-33)42-51(48)31-21-27(20-25-9-18-49-32(25)31)28-5-2-1-4-26(28)23-44-16-14-43(15-17-44)22-24-7-12-39-13-8-24/h1-2,4-5,7-8,10,12-13,19-21,30,42H,3,6,9,11,14-18,22-23H2,(H,41,45)(H,46,47)(H4,37,38,40)
• InChIKey: ROFYHCRWALGPNB-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 188.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.92
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 123828551) is 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCCC(NC(=O)c1sccc1NS(=O)c1cc(-c2ccccc2CN2CCN(Cc3ccncc3)CC2)cc2c1OCC2)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The InChIKey is ROFYHCRWALGPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O5S2/c37-36(38)40-11-3-6-30(35(46)47)41-34(45)33-29(10-19-50-33)42-51(48)31-21-27(20-25-9-18-49-32(25)31)28-5-2-1-4-26(28)23-44-16-14-43(15-17-44)22-24-7-12-39-13-8-24/h1-2,4-5,7-8,10,12-13,19-21,30,42H,3,6,9,11,14-18,22-23H2,(H,41,45)(H,46,47)(H4,37,38,40).

What are the key properties of 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 730.92 g/mol, XLogP of 3.43, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 123828551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).