tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C35H40N8O5 — CID 67127946

IUPACtert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)[C@H](CC(=O)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1)Cc1ccccc1
InChIInChI=1S/C35H40N8O5/c1-35(2,3)48-34(46)43-16-14-42(15-17-43)31-19-25(10-11-38-31)28-21-27(22-29(40-28)41-30-23-36-12-13-37-30)39-32(44)20-26(33(45)47-4)18-24-8-6-5-7-9-24/h5-13,19,21-23,26H,14-18,20H2,1-4H3,(H2,37,39,40,41,44)/t26-/m0/s1
InChIKeyYBICGGZRHLJOBB-SANMLTNESA-N
MW652.76 g/mol
LogP5.09
Rot. Bonds10

About tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67127946) has the molecular formula C35H40N8O5 and a molecular weight of 652.76 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67127946
Molecular FormulaC35H40N8O5
Molecular Weight652.76 g/mol
Exact Mass652.31
IUPAC Nametert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)[C@H](CC(=O)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1)Cc1ccccc1
InChIInChI=1S/C35H40N8O5/c1-35(2,3)48-34(46)43-16-14-42(15-17-43)31-19-25(10-11-38-31)28-21-27(22-29(40-28)41-30-23-36-12-13-37-30)39-32(44)20-26(33(45)47-4)18-24-8-6-5-7-9-24/h5-13,19,21-23,26H,14-18,20H2,1-4H3,(H2,37,39,40,41,44)/t26-/m0/s1
InChIKeyYBICGGZRHLJOBB-SANMLTNESA-N
XLogP5.09
TPSA151.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67127946) is tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)[C@H](CC(=O)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1)Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is YBICGGZRHLJOBB-SANMLTNESA-N. The full InChI is InChI=1S/C35H40N8O5/c1-35(2,3)48-34(46)43-16-14-42(15-17-43)31-19-25(10-11-38-31)28-21-27(22-29(40-28)41-30-23-36-12-13-37-30)39-32(44)20-26(33(45)47-4)18-24-8-6-5-7-9-24/h5-13,19,21-23,26H,14-18,20H2,1-4H3,(H2,37,39,40,41,44)/t26-/m0/s1.
What are the key properties of tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 652.76 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[(3S)-3-benzyl-4-methoxy-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67127946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).