methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate

C32H42N4O5S — CID 89009200

About methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate

methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate (PubChem CID 89009200) has the molecular formula C32H42N4O5S and a molecular weight of 594.78 g/mol. Its IUPAC name is methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate
• PubChem CID: 89009200
• Molecular Formula: C32H42N4O5S
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.29
• IUPAC Name: methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@@H](CC(C)C)N(C=O)C(SCCC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)c1ccccc1
• InChI: InChI=1S/C32H42N4O5S/c1-23(2)21-28(31(39)41-3)36(22-37)30(25-10-5-4-6-11-25)42-20-16-29(38)34-17-14-26(15-18-34)35-19-13-24-9-7-8-12-27(24)33-32(35)40/h4-12,22-23,26,28,30H,13-21H2,1-3H3,(H,33,40)/t28-,30?/m1/s1
• InChIKey: QZYCSEZGTHRJEO-KFMIKNBQSA-N
• XLogP: 4.94
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate (CID 89009200) is methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)N(C=O)C(SCCC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)c1ccccc1.

What is the InChIKey of methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate?

The InChIKey is QZYCSEZGTHRJEO-KFMIKNBQSA-N. The full InChI is InChI=1S/C32H42N4O5S/c1-23(2)21-28(31(39)41-3)36(22-37)30(25-10-5-4-6-11-25)42-20-16-29(38)34-17-14-26(15-18-34)35-19-13-24-9-7-8-12-27(24)33-32(35)40/h4-12,22-23,26,28,30H,13-21H2,1-3H3,(H,33,40)/t28-,30?/m1/s1.

What are the key properties of methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate?

methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate has a molecular weight of 594.78 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[formyl-[[3-oxo-3-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]propyl]sulfanyl-phenylmethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 89009200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).