methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate

C28H34N4O7S2 — CID 86715688

IUPACmethyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate
SMILESC=C(C)S(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)OC)CC1
InChIInChI=1S/C28H34N4O7S2/c1-20(2)41(36,37)32-15-13-31(14-16-32)27(28(33)38-4)18-29-40(34,35)24-11-9-23(10-12-24)39-19-22-17-21(3)30-26-8-6-5-7-25(22)26/h5-12,17,27,29H,1,13-16,18-19H2,2-4H3/t27-/m0/s1
InChIKeyLXYUDGFSJRKUOA-MHZLTWQESA-N
MW602.74 g/mol
LogP2.42
Rot. Bonds11

About methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate

methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate (PubChem CID 86715688) has the molecular formula C28H34N4O7S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate
PubChem CID86715688
Molecular FormulaC28H34N4O7S2
Molecular Weight602.74 g/mol
Exact Mass602.19
IUPAC Namemethyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate
SMILESC=C(C)S(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)OC)CC1
InChIInChI=1S/C28H34N4O7S2/c1-20(2)41(36,37)32-15-13-31(14-16-32)27(28(33)38-4)18-29-40(34,35)24-11-9-23(10-12-24)39-19-22-17-21(3)30-26-8-6-5-7-25(22)26/h5-12,17,27,29H,1,13-16,18-19H2,2-4H3/t27-/m0/s1
InChIKeyLXYUDGFSJRKUOA-MHZLTWQESA-N
XLogP2.42
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 71115316
(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
(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
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75303849
3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 77218936
methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate
CID 86675020
methyl 3-[[4-(naphthalen-2-ylmethoxy)phenyl]sulfonylamino]-2-piperidin-1-ylpropanoate
CID 67494924
2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 140587277
4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,4-dicarboxylic acid
CID 90956386

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate?
The IUPAC name of methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate (CID 86715688) is methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate is C=C(C)S(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)OC)CC1.
What is the InChIKey of methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate?
The InChIKey is LXYUDGFSJRKUOA-MHZLTWQESA-N. The full InChI is InChI=1S/C28H34N4O7S2/c1-20(2)41(36,37)32-15-13-31(14-16-32)27(28(33)38-4)18-29-40(34,35)24-11-9-23(10-12-24)39-19-22-17-21(3)30-26-8-6-5-7-25(22)26/h5-12,17,27,29H,1,13-16,18-19H2,2-4H3/t27-/m0/s1.
What are the key properties of methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate?
methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate has a molecular weight of 602.74 g/mol, XLogP of 2.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate is sourced from PubChem (CID 86715688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).