tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate

C34H49ClN8O4S — CID 70850357

About tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate

tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate (PubChem CID 70850357) has the molecular formula C34H49ClN8O4S and a molecular weight of 701.34 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate
• PubChem CID: 70850357
• Molecular Formula: C34H49ClN8O4S
• Molecular Weight: 701.34 g/mol
• Exact Mass: 700.33
• IUPAC Name: tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate
• SMILES: CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(C(C)(C)NS(=O)(=O)NC(=O)OC(C)(C)C)cc2)CC1
• InChI: InChI=1S/C34H49ClN8O4S/c1-7-27-23-42(31-29(35)20-25(21-38-31)30-36-14-15-37-30)18-19-43(27)28-12-16-41(17-13-28)22-24-8-10-26(11-9-24)34(5,6)40-48(45,46)39-32(44)47-33(2,3)4/h8-11,14-15,20-21,27-28,40H,7,12-13,16-19,22-23H2,1-6H3,(H,36,37)(H,39,44)/t27-/m0/s1
• InChIKey: DJTZIBVDRKPSNE-MHZLTWQESA-N
• XLogP: 5.28
• TPSA: 135.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.34
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate (CID 70850357) is tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(C(C)(C)NS(=O)(=O)NC(=O)OC(C)(C)C)cc2)CC1.

What is the InChIKey of tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate?

The InChIKey is DJTZIBVDRKPSNE-MHZLTWQESA-N. The full InChI is InChI=1S/C34H49ClN8O4S/c1-7-27-23-42(31-29(35)20-25(21-38-31)30-36-14-15-37-30)18-19-43(27)28-12-16-41(17-13-28)22-24-8-10-26(11-9-24)34(5,6)40-48(45,46)39-32(44)47-33(2,3)4/h8-11,14-15,20-21,27-28,40H,7,12-13,16-19,22-23H2,1-6H3,(H,36,37)(H,39,44)/t27-/m0/s1.

What are the key properties of tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate?

tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate has a molecular weight of 701.34 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate is sourced from PubChem (CID 70850357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).