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

C50H75ClN12O5 — CID 176761090

About tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-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-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 176761090) has the molecular formula C50H75ClN12O5 and a molecular weight of 959.68 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-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-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• PubChem CID: 176761090
• Molecular Formula: C50H75ClN12O5
• Molecular Weight: 959.68 g/mol
• Exact Mass: 958.57
• IUPAC Name: tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-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](CCN2CCN(C(=O)CN3CCC(CN4CCN(C(=O)[C@H](N)C5CCCCC5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C50H75ClN12O5/c1-49(2,3)68-48(67)57-50(17-23-62(24-18-50)45-40-13-19-53-44(40)54-35-55-45)47(66)56-41(37-9-11-39(51)12-10-37)16-22-58-25-29-61(30-26-58)42(64)34-59-20-14-36(15-21-59)33-60-27-31-63(32-28-60)46(65)43(52)38-7-5-4-6-8-38/h9-13,19,35-36,38,41,43H,4-8,14-18,20-34,52H2,1-3H3,(H,56,66)(H,57,67)(H,53,54,55)/t41-,43+/m0/s1
• InChIKey: XIQYUVXTBUOJEI-BXEVYTFUSA-N
• XLogP: 4.63
• TPSA: 188.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-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-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 176761090) is tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-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-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-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-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-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](CCN2CCN(C(=O)CN3CCC(CN4CCN(C(=O)[C@H](N)C5CCCCC5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

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

The InChIKey is XIQYUVXTBUOJEI-BXEVYTFUSA-N. The full InChI is InChI=1S/C50H75ClN12O5/c1-49(2,3)68-48(67)57-50(17-23-62(24-18-50)45-40-13-19-53-44(40)54-35-55-45)47(66)56-41(37-9-11-39(51)12-10-37)16-22-58-25-29-61(30-26-58)42(64)34-59-20-14-36(15-21-59)33-60-27-31-63(32-28-60)46(65)43(52)38-7-5-4-6-8-38/h9-13,19,35-36,38,41,43H,4-8,14-18,20-34,52H2,1-3H3,(H,56,66)(H,57,67)(H,53,54,55)/t41-,43+/m0/s1.

What are the key properties of tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-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-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-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 959.68 g/mol, XLogP of 4.63, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-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 176761090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).