(Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide

C31H38ClN5O5S — CID 146573269

About (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide

(Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide (PubChem CID 146573269) has the molecular formula C31H38ClN5O5S and a molecular weight of 628.20 g/mol. Its IUPAC name is (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide
• PubChem CID: 146573269
• Molecular Formula: C31H38ClN5O5S
• Molecular Weight: 628.20 g/mol
• Exact Mass: 627.23
• IUPAC Name: (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide
• SMILES: CC(C)N(C)C(=O)/C(=C\N(C=O)CC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)c1cccc(S(C)=O)c1Cl
• InChI: InChI=1S/C31H38ClN5O5S/c1-21(2)34(3)30(40)25(24-9-7-11-27(29(24)32)43(4)42)18-35(20-38)19-28(39)36-15-13-23(14-16-36)37-17-12-22-8-5-6-10-26(22)33-31(37)41/h5-11,18,20-21,23H,12-17,19H2,1-4H3,(H,33,41)/b25-18-
• InChIKey: YDFZMBMXOJBKKF-BWAHOGKJSA-N
• XLogP: 3.82
• TPSA: 110.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.20
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide?

The IUPAC name of (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide (CID 146573269) is (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide.

What is the SMILES notation for (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide?

The canonical SMILES for (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide is CC(C)N(C)C(=O)/C(=C\N(C=O)CC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)c1cccc(S(C)=O)c1Cl.

What is the InChIKey of (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide?

The InChIKey is YDFZMBMXOJBKKF-BWAHOGKJSA-N. The full InChI is InChI=1S/C31H38ClN5O5S/c1-21(2)34(3)30(40)25(24-9-7-11-27(29(24)32)43(4)42)18-35(20-38)19-28(39)36-15-13-23(14-16-36)37-17-12-22-8-5-6-10-26(22)33-31(37)41/h5-11,18,20-21,23H,12-17,19H2,1-4H3,(H,33,41)/b25-18-.

What are the key properties of (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide?

(Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide has a molecular weight of 628.20 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 146573269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).