tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate

C70H92ClF2N11O9 — CID 176576365

About tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate

tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (PubChem CID 176576365) has the molecular formula C70H92ClF2N11O9 and a molecular weight of 1305.02 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
• PubChem CID: 176576365
• Molecular Formula: C70H92ClF2N11O9
• Molecular Weight: 1305.02 g/mol
• Exact Mass: 1303.67
• IUPAC Name: tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(OC3CCN(C(=O)[C@H](NC(=O)c4cccc(C5CCCN(C(=O)CN(Cc6ccc(F)cc6F)C(=O)OC(C)(C)C)C5)c4)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C70H92ClF2N11O9/c1-68(2,3)92-66(89)79-70(29-38-81(39-30-70)62-56-23-31-74-61(56)75-45-76-62)65(88)77-58(46-17-20-52(71)21-18-46)28-35-80-33-24-54(25-34-80)91-55-26-36-82(37-27-55)64(87)60(47-12-8-7-9-13-47)78-63(86)49-15-10-14-48(40-49)50-16-11-32-83(42-50)59(85)44-84(67(90)93-69(4,5)6)43-51-19-22-53(72)41-57(51)73/h10,14-15,17-23,31,40-41,45,47,50,54-55,58,60H,7-9,11-13,16,24-30,32-39,42-44H2,1-6H3,(H,77,88)(H,78,86)(H,79,89)(H,74,75,76)/t50?,58-,60+/m0/s1
• InChIKey: HDSJKLCEEQGBEP-WLJMTHNDSA-N
• XLogP: 10.99
• TPSA: 223.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.02
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (CID 176576365) is tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(OC3CCN(C(=O)[C@H](NC(=O)c4cccc(C5CCCN(C(=O)CN(Cc6ccc(F)cc6F)C(=O)OC(C)(C)C)C5)c4)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?

The InChIKey is HDSJKLCEEQGBEP-WLJMTHNDSA-N. The full InChI is InChI=1S/C70H92ClF2N11O9/c1-68(2,3)92-66(89)79-70(29-38-81(39-30-70)62-56-23-31-74-61(56)75-45-76-62)65(88)77-58(46-17-20-52(71)21-18-46)28-35-80-33-24-54(25-34-80)91-55-26-36-82(37-27-55)64(87)60(47-12-8-7-9-13-47)78-63(86)49-15-10-14-48(40-49)50-16-11-32-83(42-50)59(85)44-84(67(90)93-69(4,5)6)43-51-19-22-53(72)41-57(51)73/h10,14-15,17-23,31,40-41,45,47,50,54-55,58,60H,7-9,11-13,16,24-30,32-39,42-44H2,1-6H3,(H,77,88)(H,78,86)(H,79,89)(H,74,75,76)/t50?,58-,60+/m0/s1.

What are the key properties of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?

tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate has a molecular weight of 1305.02 g/mol, XLogP of 10.99, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(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]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 176576365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).