benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate

C50H67ClN10O7 — CID 176761006

About benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate

benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 176761006) has the molecular formula C50H67ClN10O7 and a molecular weight of 955.60 g/mol. Its IUPAC name is benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 176761006
• Molecular Formula: C50H67ClN10O7
• Molecular Weight: 955.60 g/mol
• Exact Mass: 954.49
• IUPAC Name: benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CN3CCC(OC4CCN(C(=O)OCc5ccccc5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C50H67ClN10O7/c1-49(2,3)68-47(64)56-50(19-27-60(28-20-50)45-41-13-21-52-44(41)53-35-54-45)46(63)55-42(37-9-11-38(51)12-10-37)18-24-57-29-31-59(32-30-57)43(62)33-58-22-14-39(15-23-58)67-40-16-25-61(26-17-40)48(65)66-34-36-7-5-4-6-8-36/h4-13,21,35,39-40,42H,14-20,22-34H2,1-3H3,(H,55,63)(H,56,64)(H,52,53,54)/t42-/m0/s1
• InChIKey: ZDVKBLABFHLYSF-WBCKFURZSA-N
• XLogP: 6.15
• TPSA: 177.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.60
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate (CID 176761006) is benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CN3CCC(OC4CCN(C(=O)OCc5ccccc5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is ZDVKBLABFHLYSF-WBCKFURZSA-N. The full InChI is InChI=1S/C50H67ClN10O7/c1-49(2,3)68-47(64)56-50(19-27-60(28-20-50)45-41-13-21-52-44(41)53-35-54-45)46(63)55-42(37-9-11-38(51)12-10-37)18-24-57-29-31-59(32-30-57)43(62)33-58-22-14-39(15-23-58)67-40-16-25-61(26-17-40)48(65)66-34-36-7-5-4-6-8-36/h4-13,21,35,39-40,42H,14-20,22-34H2,1-3H3,(H,55,63)(H,56,64)(H,52,53,54)/t42-/m0/s1.

What are the key properties of benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate?

benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 955.60 g/mol, XLogP of 6.15, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 176761006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).