tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate

C46H59N5O7S — CID 91000277

About tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate

tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate (PubChem CID 91000277) has the molecular formula C46H59N5O7S and a molecular weight of 826.07 g/mol. Its IUPAC name is tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate
• PubChem CID: 91000277
• Molecular Formula: C46H59N5O7S
• Molecular Weight: 826.07 g/mol
• Exact Mass: 825.41
• IUPAC Name: tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2cccn(Cc3ccccc3-c3ccc(C(C)C)cc3)c2=O)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C46H59N5O7S/c1-28(2)32-19-21-33(22-20-32)36-16-12-11-15-34(36)27-51-26-14-17-37(42(51)53)41(52)49-38(43(54)58-45(6,7)8)18-13-25-48-44(47)50-59(55,56)40-30(4)29(3)39-35(31(40)5)23-24-46(9,10)57-39/h11-12,14-17,19-22,26,28,38H,13,18,23-25,27H2,1-10H3,(H,49,52)(H3,47,48,50)/t38-/m0/s1
• InChIKey: HTYBVKPOOMIDLL-LHEWISCISA-N
• XLogP: 7.23
• TPSA: 171.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.07
LogP ≤ 5	7.23
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 tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate?

The IUPAC name of tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate (CID 91000277) is tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate.

What is the SMILES notation for tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate?

The canonical SMILES for tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2cccn(Cc3ccccc3-c3ccc(C(C)C)cc3)c2=O)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate?

The InChIKey is HTYBVKPOOMIDLL-LHEWISCISA-N. The full InChI is InChI=1S/C46H59N5O7S/c1-28(2)32-19-21-33(22-20-32)36-16-12-11-15-34(36)27-51-26-14-17-37(42(51)53)41(52)49-38(43(54)58-45(6,7)8)18-13-25-48-44(47)50-59(55,56)40-30(4)29(3)39-35(31(40)5)23-24-46(9,10)57-39/h11-12,14-17,19-22,26,28,38H,13,18,23-25,27H2,1-10H3,(H,49,52)(H3,47,48,50)/t38-/m0/s1.

What are the key properties of tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate?

tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate has a molecular weight of 826.07 g/mol, XLogP of 7.23, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 91000277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).