tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C44H65ClN10O4 — CID 176760858

About tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 176760858) has the molecular formula C44H65ClN10O4 and a molecular weight of 833.52 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• PubChem CID: 176760858
• Molecular Formula: C44H65ClN10O4
• Molecular Weight: 833.52 g/mol
• Exact Mass: 832.49
• IUPAC Name: tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(CN3CCN(C(=O)[C@H](N)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C44H65ClN10O4/c1-43(2,3)59-42(58)51-44(17-23-54(24-18-44)39-35-13-19-47-38(35)48-30-49-39)41(57)50-36(32-9-11-34(45)12-10-32)16-22-52-20-14-31(15-21-52)29-53-25-27-55(28-26-53)40(56)37(46)33-7-5-4-6-8-33/h9-13,19,30-31,33,36-37H,4-8,14-18,20-29,46H2,1-3H3,(H,50,57)(H,51,58)(H,47,48,49)/t36-,37+/m0/s1
• InChIKey: GOJSJKBXSNUBDE-PQQNNWGCSA-N
• XLogP: 5.49
• TPSA: 165.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.52
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 176760858) is tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(CN3CCN(C(=O)[C@H](N)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The InChIKey is GOJSJKBXSNUBDE-PQQNNWGCSA-N. The full InChI is InChI=1S/C44H65ClN10O4/c1-43(2,3)59-42(58)51-44(17-23-54(24-18-44)39-35-13-19-47-38(35)48-30-49-39)41(57)50-36(32-9-11-34(45)12-10-32)16-22-52-20-14-31(15-21-52)29-53-25-27-55(28-26-53)40(56)37(46)33-7-5-4-6-8-33/h9-13,19,30-31,33,36-37H,4-8,14-18,20-29,46H2,1-3H3,(H,50,57)(H,51,58)(H,47,48,49)/t36-,37+/m0/s1.

What are the key properties of tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 833.52 g/mol, XLogP of 5.49, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176760858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).