ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate

C42H65N5O8S2 — CID 58480368

About ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate (PubChem CID 58480368) has the molecular formula C42H65N5O8S2 and a molecular weight of 832.14 g/mol. Its IUPAC name is ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate
• PubChem CID: 58480368
• Molecular Formula: C42H65N5O8S2
• Molecular Weight: 832.14 g/mol
• Exact Mass: 831.43
• IUPAC Name: ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
• InChI: InChI=1S/C42H65N5O8S2/c1-13-54-40(49)30-16-19-47(20-17-30)39(48)35(45-57(52,53)38-32(25(4)5)21-31(24(2)3)22-33(38)26(6)7)15-14-18-44-41(43)46-56(50,51)37-28(9)27(8)36-34(29(37)10)23-42(11,12)55-36/h21-22,24-26,30,35,45H,13-20,23H2,1-12H3,(H3,43,44,46)/t35-/m0/s1
• InChIKey: PMBIRBPVLORNEX-DHUJRADRSA-N
• XLogP: 6.22
• TPSA: 186.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.14
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
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 ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate (CID 58480368) is ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1.

What is the InChIKey of ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate?

The InChIKey is PMBIRBPVLORNEX-DHUJRADRSA-N. The full InChI is InChI=1S/C42H65N5O8S2/c1-13-54-40(49)30-16-19-47(20-17-30)39(48)35(45-57(52,53)38-32(25(4)5)21-31(24(2)3)22-33(38)26(6)7)15-14-18-44-41(43)46-56(50,51)37-28(9)27(8)36-34(29(37)10)23-42(11,12)55-36/h21-22,24-26,30,35,45H,13-20,23H2,1-12H3,(H3,43,44,46)/t35-/m0/s1.

What are the key properties of ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate?

ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate has a molecular weight of 832.14 g/mol, XLogP of 6.22, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 58480368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).