(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid

C39H43F2N5O7S — CID 69039088

About (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid

(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 69039088) has the molecular formula C39H43F2N5O7S and a molecular weight of 763.86 g/mol. Its IUPAC name is (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid
• PubChem CID: 69039088
• Molecular Formula: C39H43F2N5O7S
• Molecular Weight: 763.86 g/mol
• Exact Mass: 763.29
• IUPAC Name: (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2ccc(C(c3cccc(F)c3)c3cccc(F)c3)[nH]c2=O)C(=O)O)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C39H43F2N5O7S/c1-21-22(2)34(23(3)28-16-17-39(4,5)53-33(21)28)54(51,52)46-38(42)43-18-8-13-31(37(49)50)45-36(48)29-14-15-30(44-35(29)47)32(24-9-6-11-26(40)19-24)25-10-7-12-27(41)20-25/h6-7,9-12,14-15,19-20,31-32H,8,13,16-18H2,1-5H3,(H,44,47)(H,45,48)(H,49,50)(H3,42,43,46)/t31-/m0/s1
• InChIKey: DSMPBNGJHJJGSX-HKBQPEDESA-N
• XLogP: 5.12
• TPSA: 193.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.86
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid (CID 69039088) is (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2ccc(C(c3cccc(F)c3)c3cccc(F)c3)[nH]c2=O)C(=O)O)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?

The InChIKey is DSMPBNGJHJJGSX-HKBQPEDESA-N. The full InChI is InChI=1S/C39H43F2N5O7S/c1-21-22(2)34(23(3)28-16-17-39(4,5)53-33(21)28)54(51,52)46-38(42)43-18-8-13-31(37(49)50)45-36(48)29-14-15-30(44-35(29)47)32(24-9-6-11-26(40)19-24)25-10-7-12-27(41)20-25/h6-7,9-12,14-15,19-20,31-32H,8,13,16-18H2,1-5H3,(H,44,47)(H,45,48)(H,49,50)(H3,42,43,46)/t31-/m0/s1.

What are the key properties of (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?

(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 763.86 g/mol, XLogP of 5.12, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-[bis(3-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 69039088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).