tert-butyl 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]methyl]piperazine-1-carboxylate

C47H70ClN11O6 — CID 176761025

About tert-butyl 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]methyl]piperazine-1-carboxylate

tert-butyl 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]methyl]piperazine-1-carboxylate (PubChem CID 176761025) has the molecular formula C47H70ClN11O6 and a molecular weight of 920.60 g/mol. Its IUPAC name is tert-butyl 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]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 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]methyl]piperazine-1-carboxylate
• PubChem CID: 176761025
• Molecular Formula: C47H70ClN11O6
• Molecular Weight: 920.60 g/mol
• Exact Mass: 919.52
• IUPAC Name: tert-butyl 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]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CN3CCC(CN4CCN(C(=O)OC(C)(C)C)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C47H70ClN11O6/c1-45(2,3)64-43(62)53-47(15-21-58(22-16-47)41-37-11-17-49-40(37)50-33-51-41)42(61)52-38(35-7-9-36(48)10-8-35)14-20-54-23-27-57(28-24-54)39(60)32-55-18-12-34(13-19-55)31-56-25-29-59(30-26-56)44(63)65-46(4,5)6/h7-11,17,33-34,38H,12-16,18-32H2,1-6H3,(H,52,61)(H,53,62)(H,49,50,51)/t38-/m0/s1
• InChIKey: DVNRTAJDSBILNH-LHEWISCISA-N
• XLogP: 5.13
• TPSA: 171.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 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]methyl]piperazine-1-carboxylate (CID 176761025) is tert-butyl 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]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 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]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 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]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CN3CCC(CN4CCN(C(=O)OC(C)(C)C)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of tert-butyl 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]methyl]piperazine-1-carboxylate?

The InChIKey is DVNRTAJDSBILNH-LHEWISCISA-N. The full InChI is InChI=1S/C47H70ClN11O6/c1-45(2,3)64-43(62)53-47(15-21-58(22-16-47)41-37-11-17-49-40(37)50-33-51-41)42(61)52-38(35-7-9-36(48)10-8-35)14-20-54-23-27-57(28-24-54)39(60)32-55-18-12-34(13-19-55)31-56-25-29-59(30-26-56)44(63)65-46(4,5)6/h7-11,17,33-34,38H,12-16,18-32H2,1-6H3,(H,52,61)(H,53,62)(H,49,50,51)/t38-/m0/s1.

What are the key properties of tert-butyl 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]methyl]piperazine-1-carboxylate?

tert-butyl 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]methyl]piperazine-1-carboxylate has a molecular weight of 920.60 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176761025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).