benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate

C43H42N8O4S — CID 123458076

About benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123458076) has the molecular formula C43H42N8O4S and a molecular weight of 766.93 g/mol. Its IUPAC name is benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 123458076
• Molecular Formula: C43H42N8O4S
• Molecular Weight: 766.93 g/mol
• Exact Mass: 766.30
• IUPAC Name: benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(NC(=O)c2ccc(Sc3ccc(N)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)cc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C43H42N8O4S/c1-26(2)35-17-16-34-39(49-35)45-25-46-40(34)50-36-22-29(11-18-38(36)56-33-14-12-30(44)13-15-33)41(52)47-31-20-27(3)21-32(23-31)48-42(53)37-10-7-19-51(37)43(54)55-24-28-8-5-4-6-9-28/h4-6,8-9,11-18,20-23,25-26,37H,7,10,19,24,44H2,1-3H3,(H,47,52)(H,48,53)(H,45,46,49,50)
• InChIKey: VYFBNVBMMIWVLR-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 164.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.93
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 123458076) is benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate is Cc1cc(NC(=O)c2ccc(Sc3ccc(N)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)cc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is VYFBNVBMMIWVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N8O4S/c1-26(2)35-17-16-34-39(49-35)45-25-46-40(34)50-36-22-29(11-18-38(36)56-33-14-12-30(44)13-15-33)41(52)47-31-20-27(3)21-32(23-31)48-42(53)37-10-7-19-51(37)43(54)55-24-28-8-5-4-6-9-28/h4-6,8-9,11-18,20-23,25-26,37H,7,10,19,24,44H2,1-3H3,(H,47,52)(H,48,53)(H,45,46,49,50).

What are the key properties of benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 766.93 g/mol, XLogP of 8.93, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[3-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-5-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123458076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).