benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate

C29H35N5O7S2 — CID 15518378

About benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate

benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate (PubChem CID 15518378) has the molecular formula C29H35N5O7S2 and a molecular weight of 629.76 g/mol. Its IUPAC name is benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate
• PubChem CID: 15518378
• Molecular Formula: C29H35N5O7S2
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.20
• IUPAC Name: benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate
• SMILES: Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C29H35N5O7S2/c1-22-14-16-25(17-15-22)43(39,40)34-29(30)31-18-8-13-26(33-42(37,38)21-24-11-6-3-7-12-24)28(36)32-19-27(35)41-20-23-9-4-2-5-10-23/h2-7,9-12,14-17,26,33H,8,13,18-21H2,1H3,(H,32,36)(H3,30,31,34)/t26-/m1/s1
• InChIKey: MRYTWAFELMSGOO-AREMUKBSSA-N
• XLogP: 1.72
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate?

The IUPAC name of benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate (CID 15518378) is benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate?

The canonical SMILES for benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate?

The InChIKey is MRYTWAFELMSGOO-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35N5O7S2/c1-22-14-16-25(17-15-22)43(39,40)34-29(30)31-18-8-13-26(33-42(37,38)21-24-11-6-3-7-12-24)28(36)32-19-27(35)41-20-23-9-4-2-5-10-23/h2-7,9-12,14-17,26,33H,8,13,18-21H2,1H3,(H,32,36)(H3,30,31,34)/t26-/m1/s1.

What are the key properties of benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate?

benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate has a molecular weight of 629.76 g/mol, XLogP of 1.72, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate is sourced from PubChem (CID 15518378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).