[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H49N5O7 — CID 11848816

About [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 11848816) has the molecular formula C37H49N5O7 and a molecular weight of 675.83 g/mol. Its IUPAC name is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 11848816
• Molecular Formula: C37H49N5O7
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.36
• IUPAC Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: COC(=O)[C@H]1CCCN1C1CCN(C(=O)[C@@H](Cc2cc(C)c(O)c(C)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1
• InChI: InChI=1S/C37H49N5O7/c1-24-21-26(22-25(2)33(24)43)23-32(34(44)39-16-11-28(12-17-39)41-15-6-9-31(41)35(45)48-3)49-37(47)40-18-13-29(14-19-40)42-20-10-27-7-4-5-8-30(27)38-36(42)46/h4-5,7-8,21-22,28-29,31-32,43H,6,9-20,23H2,1-3H3,(H,38,46)/t31-,32-/m1/s1
• InChIKey: QDYWZBNWSIAQDG-ROJLCIKYSA-N
• XLogP: 4.24
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 11848816) is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is COC(=O)[C@H]1CCCN1C1CCN(C(=O)[C@@H](Cc2cc(C)c(O)c(C)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1.

What is the InChIKey of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is QDYWZBNWSIAQDG-ROJLCIKYSA-N. The full InChI is InChI=1S/C37H49N5O7/c1-24-21-26(22-25(2)33(24)43)23-32(34(44)39-16-11-28(12-17-39)41-15-6-9-31(41)35(45)48-3)49-37(47)40-18-13-29(14-19-40)42-20-10-27-7-4-5-8-30(27)38-36(42)46/h4-5,7-8,21-22,28-29,31-32,43H,6,9-20,23H2,1-3H3,(H,38,46)/t31-,32-/m1/s1.

What are the key properties of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 675.83 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11848816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).