(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide

C28H29N3O6S — CID 144836004

About (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide

(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide (PubChem CID 144836004) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide
• PubChem CID: 144836004
• Molecular Formula: C28H29N3O6S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.18
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide
• SMILES: CC(C)c1ccccc1S(=O)(=C=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29N3O6S/c1-19(2)22-11-7-8-12-26(22)38(35,17-32)30-28(34)29-23(15-20-9-5-4-6-10-20)27(33)31(3)21-13-14-24-25(16-21)37-18-36-24/h4-14,16,19,23H,15,18H2,1-3H3,(H2,29,30,34,35)/t23-,38?/m0/s1
• InChIKey: IDRHQVRXMQZDBB-WLSFXFSBSA-N
• XLogP: 3.74
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide (CID 144836004) is (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide is CC(C)c1ccccc1S(=O)(=C=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide?

The InChIKey is IDRHQVRXMQZDBB-WLSFXFSBSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-19(2)22-11-7-8-12-26(22)38(35,17-32)30-28(34)29-23(15-20-9-5-4-6-10-20)27(33)31(3)21-13-14-24-25(16-21)37-18-36-24/h4-14,16,19,23H,15,18H2,1-3H3,(H2,29,30,34,35)/t23-,38?/m0/s1.

What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide?

(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide has a molecular weight of 535.62 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 144836004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).