N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide

C170H184F6N12O30S13 — CID 161090544

IUPACN-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide
SMILESCC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(C)cc1F.CC(C)=CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(C)cc1F.Cc1cc(F)c(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cccs2)cc1F.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCC[C@@H]2C)c1.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C30H38N2O4S2.C29H30N2O7S2.C29H30N2O6S2.C28H28F2N2O4S3.C27H28F2N2O5S2.C27H30F2N2O4S2/c1-22-10-8-15-26(18-22)38(35,36)32(20-25-14-9-17-37-25)21-29(33)28(19-24-12-4-3-5-13-24)31-30(34)27-16-7-6-11-23(27)2;1-19-7-5-11-22(15-19)40(37,38)31(17-21-10-6-14-39-21)18-26(33)24(16-20-8-3-2-4-9-20)30-29(36)23-12-13-25(32)28(35)27(23)34;1-20-7-5-11-24(15-20)39(36,37)31(18-23-10-6-14-38-23)19-28(34)25(16-21-8-3-2-4-9-21)30-29(35)22-12-13-26(32)27(33)17-22;1-19-13-24(30)27(16-23(19)29)39(35,36)32(17-22-10-6-12-38-22)18-26(33)25(14-20-7-3-2-4-8-20)31-28(34)15-21-9-5-11-37-21;1-18-13-23(29)26(15-22(18)28)38(35,36)31(16-21-9-6-12-37-21)17-25(33)24(14-20-7-4-3-5-8-20)30-27(34)11-10-19(2)32;1-18(2)12-27(33)30-24(14-20-8-5-4-6-9-20)25(32)17-31(16-21-10-7-11-36-21)37(34,35)26-15-22(28)19(3)13-23(26)29/h3-5,8-10,12-15,17-18,23,27-29,33H,6-7,11,16,19-21H2,1-2H3,(H,31,34);2-15,24,26,32-35H,16-18H2,1H3,(H,30,36);2-15,17,25,28,32-34H,16,18-19H2,1H3,(H,30,35);2-13,16,25-26,33H,14-15,17-18H2,1H3,(H,31,34);3-13,15,24-25,33H,14,16-17H2,1-2H3,(H,30,34);4-13,15,24-25,32H,14,16-17H2,1-3H3,(H,30,33)/b;;;;11-10+;/t23-,27-,28-,29+;24-,26+;25-,28+;25-,26+;2*24-,25+/m000000/s1
InChIKeyUHCMTSDXHZBTCF-UHWKJYQVSA-N
MW3406.25 g/mol
LogP26.25
Rot. Bonds68

About N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide

N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide (PubChem CID 161090544) has the molecular formula C170H184F6N12O30S13 and a molecular weight of 3406.25 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide
PubChem CID161090544
Molecular FormulaC170H184F6N12O30S13
Molecular Weight3406.25 g/mol
Exact Mass3402.95
IUPAC NameN-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide
SMILESCC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(C)cc1F.CC(C)=CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(C)cc1F.Cc1cc(F)c(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cccs2)cc1F.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCC[C@@H]2C)c1.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C30H38N2O4S2.C29H30N2O7S2.C29H30N2O6S2.C28H28F2N2O4S3.C27H28F2N2O5S2.C27H30F2N2O4S2/c1-22-10-8-15-26(18-22)38(35,36)32(20-25-14-9-17-37-25)21-29(33)28(19-24-12-4-3-5-13-24)31-30(34)27-16-7-6-11-23(27)2;1-19-7-5-11-22(15-19)40(37,38)31(17-21-10-6-14-39-21)18-26(33)24(16-20-8-3-2-4-9-20)30-29(36)23-12-13-25(32)28(35)27(23)34;1-20-7-5-11-24(15-20)39(36,37)31(18-23-10-6-14-38-23)19-28(34)25(16-21-8-3-2-4-9-21)30-29(35)22-12-13-26(32)27(33)17-22;1-19-13-24(30)27(16-23(19)29)39(35,36)32(17-22-10-6-12-38-22)18-26(33)25(14-20-7-3-2-4-8-20)31-28(34)15-21-9-5-11-37-21;1-18-13-23(29)26(15-22(18)28)38(35,36)31(16-21-9-6-12-37-21)17-25(33)24(14-20-7-4-3-5-8-20)30-27(34)11-10-19(2)32;1-18(2)12-27(33)30-24(14-20-8-5-4-6-9-20)25(32)17-31(16-21-10-7-11-36-21)37(34,35)26-15-22(28)19(3)13-23(26)29/h3-5,8-10,12-15,17-18,23,27-29,33H,6-7,11,16,19-21H2,1-2H3,(H,31,34);2-15,24,26,32-35H,16-18H2,1H3,(H,30,36);2-15,17,25,28,32-34H,16,18-19H2,1H3,(H,30,35);2-13,16,25-26,33H,14-15,17-18H2,1H3,(H,31,34);3-13,15,24-25,33H,14,16-17H2,1-2H3,(H,30,34);4-13,15,24-25,32H,14,16-17H2,1-3H3,(H,30,33)/b;;;;11-10+;/t23-,27-,28-,29+;24-,26+;25-,28+;25-,26+;2*24-,25+/m000000/s1
InChIKeyUHCMTSDXHZBTCF-UHWKJYQVSA-N
XLogP26.25
TPSA638.48 Ų
H-Bond Donors17
H-Bond Acceptors37
Rotatable Bonds68
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003406.25
LogP ≤ 526.25
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide with MolForge

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Related Compounds

3-fluoro-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylbenzamide;N-[(2S,3R)-3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide;N-[(2S,3R)-3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclopentene-1-carboxamide;(4S)-N-[(2S,3R)-3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide;(3R)-N-[(2S,3R)-3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-3-methylpent-4-enamide;N-[(2S,3R)-3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]pyridazine-4-carboxamide
CID 161313663
N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide
CID 70317472
(5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69123274
N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide
CID 70318595
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide
CID 176513917
N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
CID 58358970
(E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide
CID 143382883
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 5276489
2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 15947689
(5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 146000149
tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59888607

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide?
The IUPAC name of N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide (CID 161090544) is N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide is CC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(C)cc1F.CC(C)=CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(C)cc1F.Cc1cc(F)c(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cccs2)cc1F.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCC[C@@H]2C)c1.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2O)c1.
What is the InChIKey of N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide?
The InChIKey is UHCMTSDXHZBTCF-UHWKJYQVSA-N. The full InChI is InChI=1S/C30H38N2O4S2.C29H30N2O7S2.C29H30N2O6S2.C28H28F2N2O4S3.C27H28F2N2O5S2.C27H30F2N2O4S2/c1-22-10-8-15-26(18-22)38(35,36)32(20-25-14-9-17-37-25)21-29(33)28(19-24-12-4-3-5-13-24)31-30(34)27-16-7-6-11-23(27)2;1-19-7-5-11-22(15-19)40(37,38)31(17-21-10-6-14-39-21)18-26(33)24(16-20-8-3-2-4-9-20)30-29(36)23-12-13-25(32)28(35)27(23)34;1-20-7-5-11-24(15-20)39(36,37)31(18-23-10-6-14-38-23)19-28(34)25(16-21-8-3-2-4-9-21)30-29(35)22-12-13-26(32)27(33)17-22;1-19-13-24(30)27(16-23(19)29)39(35,36)32(17-22-10-6-12-38-22)18-26(33)25(14-20-7-3-2-4-8-20)31-28(34)15-21-9-5-11-37-21;1-18-13-23(29)26(15-22(18)28)38(35,36)31(16-21-9-6-12-37-21)17-25(33)24(14-20-7-4-3-5-8-20)30-27(34)11-10-19(2)32;1-18(2)12-27(33)30-24(14-20-8-5-4-6-9-20)25(32)17-31(16-21-10-7-11-36-21)37(34,35)26-15-22(28)19(3)13-23(26)29/h3-5,8-10,12-15,17-18,23,27-29,33H,6-7,11,16,19-21H2,1-2H3,(H,31,34);2-15,24,26,32-35H,16-18H2,1H3,(H,30,36);2-15,17,25,28,32-34H,16,18-19H2,1H3,(H,30,35);2-13,16,25-26,33H,14-15,17-18H2,1H3,(H,31,34);3-13,15,24-25,33H,14,16-17H2,1-2H3,(H,30,34);4-13,15,24-25,32H,14,16-17H2,1-3H3,(H,30,33)/b;;;;11-10+;/t23-,27-,28-,29+;24-,26+;25-,28+;25-,26+;2*24-,25+/m000000/s1.
What are the key properties of N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide?
N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide has a molecular weight of 3406.25 g/mol, XLogP of 26.25, 68 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 161090544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).