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

C39H45N5O7S — CID 69040963

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

(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(6-benzhydryl-2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid (PubChem CID 69040963) has the molecular formula C39H45N5O7S and a molecular weight of 727.88 g/mol. Its IUPAC name is (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(6-benzhydryl-2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(6-benzhydryl-2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
• PubChem CID: 69040963
• Molecular Formula: C39H45N5O7S
• Molecular Weight: 727.88 g/mol
• Exact Mass: 727.30
• IUPAC Name: (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(6-benzhydryl-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(c3ccccc3)c3ccccc3)[nH]c2=O)C(=O)O)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C39H45N5O7S/c1-23-24(2)34(25(3)28-20-21-39(4,5)51-33(23)28)52(49,50)44-38(40)41-22-12-17-31(37(47)48)43-36(46)29-18-19-30(42-35(29)45)32(26-13-8-6-9-14-26)27-15-10-7-11-16-27/h6-11,13-16,18-19,31-32H,12,17,20-22H2,1-5H3,(H,42,45)(H,43,46)(H,47,48)(H3,40,41,44)/t31-/m1/s1
• InChIKey: OHQXNPNFQKWVKG-WJOKGBTCSA-N
• XLogP: 4.84
• TPSA: 193.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.88
LogP ≤ 5	4.84
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 (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(6-benzhydryl-2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid?

The IUPAC name of (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(6-benzhydryl-2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid (CID 69040963) is (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(6-benzhydryl-2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid.

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

The canonical SMILES for (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(6-benzhydryl-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(c3ccccc3)c3ccccc3)[nH]c2=O)C(=O)O)c(C)c2c1OC(C)(C)CC2.

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

The InChIKey is OHQXNPNFQKWVKG-WJOKGBTCSA-N. The full InChI is InChI=1S/C39H45N5O7S/c1-23-24(2)34(25(3)28-20-21-39(4,5)51-33(23)28)52(49,50)44-38(40)41-22-12-17-31(37(47)48)43-36(46)29-18-19-30(42-35(29)45)32(26-13-8-6-9-14-26)27-15-10-7-11-16-27/h6-11,13-16,18-19,31-32H,12,17,20-22H2,1-5H3,(H,42,45)(H,43,46)(H,47,48)(H3,40,41,44)/t31-/m1/s1.

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

(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(6-benzhydryl-2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid has a molecular weight of 727.88 g/mol, XLogP of 4.84, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(6-benzhydryl-2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 69040963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).