benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid

C126H158N16O33S4 — CID 160717340

IUPACbenzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCC(=O)N1CCN(CCOCCON([C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1.CON(CCCNC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.COc1ccc(-c2ccc(S(=O)(=O)N(OCCOCCN3CCNCC3)[C@H](CCNC(=O)OCc3ccccc3)C(=O)NO)cc2)cc1.COc1ccc(-c2ccc(S(=O)(=O)N(OCCOCCN3CCNCC3)[C@H](CCNC(=O)OCc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C36H47N5O10S.C33H43N5O9S.C33H42N4O9S.C24H26N2O5S/c1-3-34(42)40-21-19-39(20-22-40)23-24-49-25-26-51-41(33(35(43)38-45)17-18-37-36(44)50-27-28-7-5-4-6-8-28)52(46,47)32-15-11-30(12-16-32)29-9-13-31(48-2)14-10-29;1-44-29-11-7-27(8-12-29)28-9-13-30(14-10-28)48(42,43)38(47-24-23-45-22-21-37-19-17-34-18-20-37)31(32(39)36-41)15-16-35-33(40)46-25-26-5-3-2-4-6-26;1-43-29-11-7-27(8-12-29)28-9-13-30(14-10-28)47(41,42)37(46-24-23-44-22-21-36-19-17-34-18-20-36)31(32(38)39)15-16-35-33(40)45-25-26-5-3-2-4-6-26;1-30-26(18-8-17-25-24(27)31-19-20-9-4-2-5-10-20)32(28,29)23-15-13-22(14-16-23)21-11-6-3-7-12-21/h4-16,33,45H,3,17-27H2,1-2H3,(H,37,44)(H,38,43);2-14,31,34,41H,15-25H2,1H3,(H,35,40)(H,36,39);2-14,31,34H,15-25H2,1H3,(H,35,40)(H,38,39);2-7,9-16H,8,17-19H2,1H3,(H,25,27)/t33-;2*31-;/m111./s1
InChIKeyRSQLVKBLACJVSY-CPUNCEOZSA-N
MW2553.00 g/mol
LogP12.64
Rot. Bonds65

About benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid

benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 160717340) has the molecular formula C126H158N16O33S4 and a molecular weight of 2553.00 g/mol. Its IUPAC name is benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Namebenzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID160717340
Molecular FormulaC126H158N16O33S4
Molecular Weight2553.00 g/mol
Exact Mass2551.01
IUPAC Namebenzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCC(=O)N1CCN(CCOCCON([C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1.CON(CCCNC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.COc1ccc(-c2ccc(S(=O)(=O)N(OCCOCCN3CCNCC3)[C@H](CCNC(=O)OCc3ccccc3)C(=O)NO)cc2)cc1.COc1ccc(-c2ccc(S(=O)(=O)N(OCCOCCN3CCNCC3)[C@H](CCNC(=O)OCc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C36H47N5O10S.C33H43N5O9S.C33H42N4O9S.C24H26N2O5S/c1-3-34(42)40-21-19-39(20-22-40)23-24-49-25-26-51-41(33(35(43)38-45)17-18-37-36(44)50-27-28-7-5-4-6-8-28)52(46,47)32-15-11-30(12-16-32)29-9-13-31(48-2)14-10-29;1-44-29-11-7-27(8-12-29)28-9-13-30(14-10-28)48(42,43)38(47-24-23-45-22-21-37-19-17-34-18-20-37)31(32(39)36-41)15-16-35-33(40)46-25-26-5-3-2-4-6-26;1-43-29-11-7-27(8-12-29)28-9-13-30(14-10-28)47(41,42)37(46-24-23-44-22-21-36-19-17-34-18-20-36)31(32(38)39)15-16-35-33(40)45-25-26-5-3-2-4-6-26;1-30-26(18-8-17-25-24(27)31-19-20-9-4-2-5-10-20)32(28,29)23-15-13-22(14-16-23)21-11-6-3-7-12-21/h4-16,33,45H,3,17-27H2,1-2H3,(H,37,44)(H,38,43);2-14,31,34,41H,15-25H2,1H3,(H,35,40)(H,36,39);2-14,31,34H,15-25H2,1H3,(H,35,40)(H,38,39);2-7,9-16H,8,17-19H2,1H3,(H,25,27)/t33-;2*31-;/m111./s1
InChIKeyRSQLVKBLACJVSY-CPUNCEOZSA-N
XLogP12.64
TPSA585.19 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds65
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002553.00
LogP ≤ 512.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate
CID 58262426
benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate
CID 25101905
benzyl N-[2-(2-piperazin-1-ylethoxy)ethyl]carbamate
CID 138695504
2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide;hydrochloride
CID 22122044
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]-3-methylbutanamide;hydrochloride
CID 174427091
tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
CID 57023264
benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate
CID 71146142
benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate
CID 71084735
2-(2-phenylethoxy)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119394011
benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate
CID 71084739
4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid
CID 57290520
2-phenoxy-N-(3-piperazin-1-ylpropyl)propanamide
CID 119394204

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid (CID 160717340) is benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid is CCC(=O)N1CCN(CCOCCON([C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1.CON(CCCNC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.COc1ccc(-c2ccc(S(=O)(=O)N(OCCOCCN3CCNCC3)[C@H](CCNC(=O)OCc3ccccc3)C(=O)NO)cc2)cc1.COc1ccc(-c2ccc(S(=O)(=O)N(OCCOCCN3CCNCC3)[C@H](CCNC(=O)OCc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is RSQLVKBLACJVSY-CPUNCEOZSA-N. The full InChI is InChI=1S/C36H47N5O10S.C33H43N5O9S.C33H42N4O9S.C24H26N2O5S/c1-3-34(42)40-21-19-39(20-22-40)23-24-49-25-26-51-41(33(35(43)38-45)17-18-37-36(44)50-27-28-7-5-4-6-8-28)52(46,47)32-15-11-30(12-16-32)29-9-13-31(48-2)14-10-29;1-44-29-11-7-27(8-12-29)28-9-13-30(14-10-28)48(42,43)38(47-24-23-45-22-21-37-19-17-34-18-20-37)31(32(39)36-41)15-16-35-33(40)46-25-26-5-3-2-4-6-26;1-43-29-11-7-27(8-12-29)28-9-13-30(14-10-28)47(41,42)37(46-24-23-44-22-21-36-19-17-34-18-20-36)31(32(38)39)15-16-35-33(40)45-25-26-5-3-2-4-6-26;1-30-26(18-8-17-25-24(27)31-19-20-9-4-2-5-10-20)32(28,29)23-15-13-22(14-16-23)21-11-6-3-7-12-21/h4-16,33,45H,3,17-27H2,1-2H3,(H,37,44)(H,38,43);2-14,31,34,41H,15-25H2,1H3,(H,35,40)(H,36,39);2-14,31,34H,15-25H2,1H3,(H,35,40)(H,38,39);2-7,9-16H,8,17-19H2,1H3,(H,25,27)/t33-;2*31-;/m111./s1.
What are the key properties of benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid?
benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 2553.00 g/mol, XLogP of 12.64, 65 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 160717340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).