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

C33H41N5O7S — CID 69044542

About (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(5-benzyl-6-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-[(5-benzyl-6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid (PubChem CID 69044542) has the molecular formula C33H41N5O7S and a molecular weight of 651.79 g/mol. Its IUPAC name is (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(5-benzyl-6-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-[(5-benzyl-6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
• PubChem CID: 69044542
• Molecular Formula: C33H41N5O7S
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.27
• IUPAC Name: (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(5-benzyl-6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2c[nH]c(=O)c(Cc3ccccc3)c2)C(=O)O)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C33H41N5O7S/c1-19-20(2)28(21(3)25-13-14-33(4,5)45-27(19)25)46(43,44)38-32(34)35-15-9-12-26(31(41)42)37-30(40)24-17-23(29(39)36-18-24)16-22-10-7-6-8-11-22/h6-8,10-11,17-18,26H,9,12-16H2,1-5H3,(H,36,39)(H,37,40)(H,41,42)(H3,34,35,38)/t26-/m0/s1
• InChIKey: DZSRJZUHJIYZAK-SANMLTNESA-N
• XLogP: 3.25
• TPSA: 193.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	3.25
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-[(5-benzyl-6-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-[(5-benzyl-6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid (CID 69044542) is (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(5-benzyl-6-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-[(5-benzyl-6-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-[(5-benzyl-6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2c[nH]c(=O)c(Cc3ccccc3)c2)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-[(5-benzyl-6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid?

The InChIKey is DZSRJZUHJIYZAK-SANMLTNESA-N. The full InChI is InChI=1S/C33H41N5O7S/c1-19-20(2)28(21(3)25-13-14-33(4,5)45-27(19)25)46(43,44)38-32(34)35-15-9-12-26(31(41)42)37-30(40)24-17-23(29(39)36-18-24)16-22-10-7-6-8-11-22/h6-8,10-11,17-18,26H,9,12-16H2,1-5H3,(H,36,39)(H,37,40)(H,41,42)(H3,34,35,38)/t26-/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-[(5-benzyl-6-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-[(5-benzyl-6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid has a molecular weight of 651.79 g/mol, XLogP of 3.25, 11 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-[(5-benzyl-6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 69044542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).