tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate

C32H43N5O9S2 — CID 57147020

About tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate

tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate (PubChem CID 57147020) has the molecular formula C32H43N5O9S2 and a molecular weight of 705.86 g/mol. Its IUPAC name is tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate
• PubChem CID: 57147020
• Molecular Formula: C32H43N5O9S2
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.25
• IUPAC Name: tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate
• SMILES: CC(C)(C)OC(=O)C(CNC(=O)c1ccc(C#CC/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H43N5O9S2/c1-30(2,3)44-26(39)23(36-48(42,43)22-15-11-10-12-16-22)20-35-25(38)24-18-17-21(47-24)14-13-19-34-27(33)37(28(40)45-31(4,5)6)29(41)46-32(7,8)9/h10-12,15-18,23,36H,19-20H2,1-9H3,(H2,33,34)(H,35,38)
• InChIKey: VMPWZJOZJYQWDN-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 195.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate?

The IUPAC name of tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate (CID 57147020) is tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate.

What is the SMILES notation for tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate?

The canonical SMILES for tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate is CC(C)(C)OC(=O)C(CNC(=O)c1ccc(C#CC/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate?

The InChIKey is VMPWZJOZJYQWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O9S2/c1-30(2,3)44-26(39)23(36-48(42,43)22-15-11-10-12-16-22)20-35-25(38)24-18-17-21(47-24)14-13-19-34-27(33)37(28(40)45-31(4,5)6)29(41)46-32(7,8)9/h10-12,15-18,23,36H,19-20H2,1-9H3,(H2,33,34)(H,35,38).

What are the key properties of tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate?

tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate has a molecular weight of 705.86 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 57147020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).