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

C70H93ClF2N12O8 — CID 176577139

About tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[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]methyl]piperidin-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-[[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]methyl]piperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (PubChem CID 176577139) has the molecular formula C70H93ClF2N12O8 and a molecular weight of 1304.04 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[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]methyl]piperidin-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-[[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]methyl]piperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
• PubChem CID: 176577139
• Molecular Formula: C70H93ClF2N12O8
• Molecular Weight: 1304.04 g/mol
• Exact Mass: 1302.69
• IUPAC Name: tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[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]methyl]piperidin-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](CCN2CCN(CC3CCN(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/C70H93ClF2N12O8/c1-68(2,3)92-66(90)79-70(27-34-82(35-28-70)62-56-23-29-74-61(56)75-46-76-62)65(89)77-58(48-17-20-54(71)21-18-48)26-31-80-36-38-81(39-37-80)42-47-24-32-83(33-25-47)64(88)60(49-12-8-7-9-13-49)78-63(87)51-15-10-14-50(40-51)52-16-11-30-84(43-52)59(86)45-85(67(91)93-69(4,5)6)44-53-19-22-55(72)41-57(53)73/h10,14-15,17-23,29,40-41,46-47,49,52,58,60H,7-9,11-13,16,24-28,30-39,42-45H2,1-6H3,(H,77,89)(H,78,87)(H,79,90)(H,74,75,76)/t52?,58-,60+/m0/s1
• InChIKey: YZUJUJCWSWJKEM-DGRNVXKESA-N
• XLogP: 10.38
• TPSA: 217.98 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	1304.04
LogP ≤ 5	10.38
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-[[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]methyl]piperidin-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-[[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]methyl]piperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (CID 176577139) is tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[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]methyl]piperidin-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-[[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]methyl]piperidin-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-[[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]methyl]piperidin-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](CCN2CCN(CC3CCN(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-[[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]methyl]piperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?

The InChIKey is YZUJUJCWSWJKEM-DGRNVXKESA-N. The full InChI is InChI=1S/C70H93ClF2N12O8/c1-68(2,3)92-66(90)79-70(27-34-82(35-28-70)62-56-23-29-74-61(56)75-46-76-62)65(89)77-58(48-17-20-54(71)21-18-48)26-31-80-36-38-81(39-37-80)42-47-24-32-83(33-25-47)64(88)60(49-12-8-7-9-13-49)78-63(87)51-15-10-14-50(40-51)52-16-11-30-84(43-52)59(86)45-85(67(91)93-69(4,5)6)44-53-19-22-55(72)41-57(53)73/h10,14-15,17-23,29,40-41,46-47,49,52,58,60H,7-9,11-13,16,24-28,30-39,42-45H2,1-6H3,(H,77,89)(H,78,87)(H,79,90)(H,74,75,76)/t52?,58-,60+/m0/s1.

What are the key properties of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[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]methyl]piperidin-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-[[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]methyl]piperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate has a molecular weight of 1304.04 g/mol, XLogP of 10.38, 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-[[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]methyl]piperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 176577139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).