benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate

C33H36N4O7S — CID 71115316

IUPACbenzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C33H36N4O7S/c1-24-20-26(29-10-6-7-11-30(29)35-24)23-43-27-12-14-28(15-13-27)45(40,41)34-21-31(32(38)42-2)36-16-18-37(19-17-36)33(39)44-22-25-8-4-3-5-9-25/h3-15,20,31,34H,16-19,21-23H2,1-2H3/t31-/m0/s1
InChIKeyJUXXPBLPCGCZHE-HKBQPEDESA-N
MW632.74 g/mol
LogP3.90
Rot. Bonds11

About benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate

benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate (PubChem CID 71115316) has the molecular formula C33H36N4O7S and a molecular weight of 632.74 g/mol. Its IUPAC name is benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
PubChem CID71115316
Molecular FormulaC33H36N4O7S
Molecular Weight632.74 g/mol
Exact Mass632.23
IUPAC Namebenzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C33H36N4O7S/c1-24-20-26(29-10-6-7-11-30(29)35-24)23-43-27-12-14-28(15-13-27)45(40,41)34-21-31(32(38)42-2)36-16-18-37(19-17-36)33(39)44-22-25-8-4-3-5-9-25/h3-15,20,31,34H,16-19,21-23H2,1-2H3/t31-/m0/s1
InChIKeyJUXXPBLPCGCZHE-HKBQPEDESA-N
XLogP3.90
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.74
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate
CID 86715688
(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid
CID 66870901
N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-pyrrolidin-1-ylpropanamide
CID 75306134
2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75306206
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75303849
(2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide
CID 141285005
2-(1,4-diazocan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75304025
methyl 3-[[4-(naphthalen-2-ylmethoxy)phenyl]sulfonylamino]-2-piperidin-1-ylpropanoate
CID 67494924
methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate
CID 130273576
4-[3-[(4-hydroxyphenyl)sulfonylamino]-1-methoxy-1-oxopropan-2-yl]piperazine-1-carboxylic acid
CID 66870567
4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,4-dicarboxylic acid
CID 90956386
4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline
CID 87185278

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate (CID 71115316) is benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate is COC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate?
The InChIKey is JUXXPBLPCGCZHE-HKBQPEDESA-N. The full InChI is InChI=1S/C33H36N4O7S/c1-24-20-26(29-10-6-7-11-30(29)35-24)23-43-27-12-14-28(15-13-27)45(40,41)34-21-31(32(38)42-2)36-16-18-37(19-17-36)33(39)44-22-25-8-4-3-5-9-25/h3-15,20,31,34H,16-19,21-23H2,1-2H3/t31-/m0/s1.
What are the key properties of benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate?
benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate has a molecular weight of 632.74 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71115316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).