[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C46H59N5O8 — CID 69336548

About [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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 69336548) has the molecular formula C46H59N5O8 and a molecular weight of 810.01 g/mol. Its IUPAC name is [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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: 69336548
• Molecular Formula: C46H59N5O8
• Molecular Weight: 810.01 g/mol
• Exact Mass: 809.44
• IUPAC Name: [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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: CCOC(=O)OC1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c(OCc4ccccc4)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C46H59N5O8/c1-4-56-46(55)58-39-19-25-48(26-20-39)37-15-21-49(22-16-37)43(52)41(30-35-28-32(2)42(33(3)29-35)57-31-34-10-6-5-7-11-34)59-45(54)50-23-17-38(18-24-50)51-27-14-36-12-8-9-13-40(36)47-44(51)53/h5-13,28-29,37-39,41H,4,14-27,30-31H2,1-3H3,(H,47,53)/t41-/m1/s1
• InChIKey: JFMPUENAROQRQD-VQJSHJPSSA-N
• XLogP: 7.11
• TPSA: 130.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.01
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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 69336548) is [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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 CCOC(=O)OC1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c(OCc4ccccc4)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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 JFMPUENAROQRQD-VQJSHJPSSA-N. The full InChI is InChI=1S/C46H59N5O8/c1-4-56-46(55)58-39-19-25-48(26-20-39)37-15-21-49(22-16-37)43(52)41(30-35-28-32(2)42(33(3)29-35)57-31-34-10-6-5-7-11-34)59-45(54)50-23-17-38(18-24-50)51-27-14-36-12-8-9-13-40(36)47-44(51)53/h5-13,28-29,37-39,41H,4,14-27,30-31H2,1-3H3,(H,47,53)/t41-/m1/s1.

What are the key properties of [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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 810.01 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-(4-ethoxycarbonyloxypiperidin-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 69336548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).