(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C30H34N8O6S2 — CID 51000712

About (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 51000712) has the molecular formula C30H34N8O6S2 and a molecular weight of 666.79 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• PubChem CID: 51000712
• Molecular Formula: C30H34N8O6S2
• Molecular Weight: 666.79 g/mol
• Exact Mass: 666.20
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(CNCc3cnc[nH]3)c2)cc2c1OCC2)C(=O)O
• InChI: InChI=1S/C30H34N8O6S2/c31-30(32)35-8-2-5-24(29(40)41)37-28(39)27-23(7-10-45-27)38-46(42,43)25-13-21(12-20-6-9-44-26(20)25)19-4-1-3-18(11-19)14-33-15-22-16-34-17-36-22/h1,3-4,7,10-13,16-17,24,33,38H,2,5-6,8-9,14-15H2,(H,34,36)(H,37,39)(H,40,41)(H4,31,32,35)/t24-/m0/s1
• InChIKey: QTUYCAMEJLFWKS-DEOSSOPVSA-N
• XLogP: 2.40
• TPSA: 226.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.79
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	7
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 (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 51000712) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(CNCc3cnc[nH]3)c2)cc2c1OCC2)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The InChIKey is QTUYCAMEJLFWKS-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H34N8O6S2/c31-30(32)35-8-2-5-24(29(40)41)37-28(39)27-23(7-10-45-27)38-46(42,43)25-13-21(12-20-6-9-44-26(20)25)19-4-1-3-18(11-19)14-33-15-22-16-34-17-36-22/h1,3-4,7,10-13,16-17,24,33,38H,2,5-6,8-9,14-15H2,(H,34,36)(H,37,39)(H,40,41)(H4,31,32,35)/t24-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 666.79 g/mol, XLogP of 2.40, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 51000712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).