[(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H49N7O6S — CID 68610206

About [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68610206) has the molecular formula C37H49N7O6S and a molecular weight of 719.91 g/mol. Its IUPAC name is [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68610206
• Molecular Formula: C37H49N7O6S
• Molecular Weight: 719.91 g/mol
• Exact Mass: 719.35
• IUPAC Name: [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: C[C@H](c1ccc2[nH]ncc2c1)C(OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C(=O)N1CCC(C2CCN(S(C)(=O)=O)CC2)CC1
• InChI: InChI=1S/C37H49N7O6S/c1-25(29-7-8-33-30(23-29)24-38-40-33)34(35(45)41-16-9-26(10-17-41)27-11-20-43(21-12-27)51(2,48)49)50-37(47)42-18-14-31(15-19-42)44-22-13-28-5-3-4-6-32(28)39-36(44)46/h3-8,23-27,31,34H,9-22H2,1-2H3,(H,38,40)(H,39,46)/t25-,34?/m1/s1
• InChIKey: SHYAPOJXIMQKKV-HSGLFRJESA-N
• XLogP: 4.64
• TPSA: 148.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.91
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68610206) is [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is C[C@H](c1ccc2[nH]ncc2c1)C(OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C(=O)N1CCC(C2CCN(S(C)(=O)=O)CC2)CC1.

What is the InChIKey of [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is SHYAPOJXIMQKKV-HSGLFRJESA-N. The full InChI is InChI=1S/C37H49N7O6S/c1-25(29-7-8-33-30(23-29)24-38-40-33)34(35(45)41-16-9-26(10-17-41)27-11-20-43(21-12-27)51(2,48)49)50-37(47)42-18-14-31(15-19-42)44-22-13-28-5-3-4-6-32(28)39-36(44)46/h3-8,23-27,31,34H,9-22H2,1-2H3,(H,38,40)(H,39,46)/t25-,34?/m1/s1.

What are the key properties of [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 719.91 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(1H-indazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68610206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).