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

C154H176FN19O31S12 — CID 161313663

IUPAC3-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
SMILESC=C[C@H](C)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cnoc1C.CC(C)=CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cnoc1C.CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(Cc2cccs2)S(=O)(=O)c2cnoc2C)CCC1.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)c1.Cc1oncc1S(=O)(=O)N(Cc1cccs1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1COC(=O)[C@H]1C.Cc1oncc1S(=O)(=O)N(Cc1cccs1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccnnc1
InChIInChI=1S/C30H31FN2O4S2.C26H31N3O5S2.C25H29N3O7S2.C25H31N3O5S2.C24H25N5O5S2.C24H29N3O5S2/c1-21-9-6-13-25(17-21)39(36,37)33(19-24-12-8-16-38-24)20-29(34)28(18-23-10-4-3-5-11-23)32-30(35)26-14-7-15-27(31)22(26)2;1-18-8-6-12-22(18)26(31)28-23(14-20-9-4-3-5-10-20)24(30)17-29(16-21-11-7-13-35-21)36(32,33)25-15-27-34-19(25)2;1-16-20(15-34-25(16)31)24(30)27-21(11-18-7-4-3-5-8-18)22(29)14-28(13-19-9-6-10-36-19)37(32,33)23-12-26-35-17(23)2;1-4-18(2)13-25(30)27-22(14-20-9-6-5-7-10-20)23(29)17-28(16-21-11-8-12-34-21)35(31,32)24-15-26-33-19(24)3;1-17-23(14-27-34-17)36(32,33)29(15-20-8-5-11-35-20)16-22(30)21(12-18-6-3-2-4-7-18)28-24(31)19-9-10-25-26-13-19;1-17(2)12-24(29)26-21(13-19-8-5-4-6-9-19)22(28)16-27(15-20-10-7-11-33-20)34(30,31)23-14-25-32-18(23)3/h3-17,28-29,34H,18-20H2,1-2H3,(H,32,35);3-5,7,9-11,13,15,23-24,30H,6,8,12,14,16-17H2,1-2H3,(H,28,31);3-10,12,16,20-22,29H,11,13-15H2,1-2H3,(H,27,30);4-12,15,18,22-23,29H,1,13-14,16-17H2,2-3H3,(H,27,30);2-11,13-14,21-22,30H,12,15-16H2,1H3,(H,28,31);4-12,14,21-22,28H,13,15-16H2,1-3H3,(H,26,29)/t28-,29+;23-,24+;16-,20?,21-,22+;18-,22-,23+;2*21-,22+/m000000/s1
InChIKeyVJFJJOWANYXYHD-OGACJCSFSA-N
MW3193.01 g/mol
LogP20.31
Rot. Bonds68

About 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

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 (PubChem CID 161313663) has the molecular formula C154H176FN19O31S12 and a molecular weight of 3193.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID161313663
Molecular FormulaC154H176FN19O31S12
Molecular Weight3193.01 g/mol
Exact Mass3189.94
IUPAC Name3-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
SMILESC=C[C@H](C)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cnoc1C.CC(C)=CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cnoc1C.CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(Cc2cccs2)S(=O)(=O)c2cnoc2C)CCC1.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)c1.Cc1oncc1S(=O)(=O)N(Cc1cccs1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1COC(=O)[C@H]1C.Cc1oncc1S(=O)(=O)N(Cc1cccs1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccnnc1
InChIInChI=1S/C30H31FN2O4S2.C26H31N3O5S2.C25H29N3O7S2.C25H31N3O5S2.C24H25N5O5S2.C24H29N3O5S2/c1-21-9-6-13-25(17-21)39(36,37)33(19-24-12-8-16-38-24)20-29(34)28(18-23-10-4-3-5-11-23)32-30(35)26-14-7-15-27(31)22(26)2;1-18-8-6-12-22(18)26(31)28-23(14-20-9-4-3-5-10-20)24(30)17-29(16-21-11-7-13-35-21)36(32,33)25-15-27-34-19(25)2;1-16-20(15-34-25(16)31)24(30)27-21(11-18-7-4-3-5-8-18)22(29)14-28(13-19-9-6-10-36-19)37(32,33)23-12-26-35-17(23)2;1-4-18(2)13-25(30)27-22(14-20-9-6-5-7-10-20)23(29)17-28(16-21-11-8-12-34-21)35(31,32)24-15-26-33-19(24)3;1-17-23(14-27-34-17)36(32,33)29(15-20-8-5-11-35-20)16-22(30)21(12-18-6-3-2-4-7-18)28-24(31)19-9-10-25-26-13-19;1-17(2)12-24(29)26-21(13-19-8-5-4-6-9-19)22(28)16-27(15-20-10-7-11-33-20)34(30,31)23-14-25-32-18(23)3/h3-17,28-29,34H,18-20H2,1-2H3,(H,32,35);3-5,7,9-11,13,15,23-24,30H,6,8,12,14,16-17H2,1-2H3,(H,28,31);3-10,12,16,20-22,29H,11,13-15H2,1-2H3,(H,27,30);4-12,15,18,22-23,29H,1,13-14,16-17H2,2-3H3,(H,27,30);2-11,13-14,21-22,30H,12,15-16H2,1H3,(H,28,31);4-12,14,21-22,28H,13,15-16H2,1-3H3,(H,26,29)/t28-,29+;23-,24+;16-,20?,21-,22+;18-,22-,23+;2*21-,22+/m000000/s1
InChIKeyVJFJJOWANYXYHD-OGACJCSFSA-N
XLogP20.31
TPSA702.49 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds68
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003193.01
LogP ≤ 520.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@H](C)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cnoc1C.CC(C)=CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cnoc1C.CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(Cc2cccs2)S(=O)(=O)c2cnoc2C)CCC1.Cc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)c1.Cc1oncc1S(=O)(=O)N(Cc1cccs1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1COC(=O)[C@H]1C.Cc1oncc1S(=O)(=O)N(Cc1cccs1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccnnc1.
What is the InChIKey of 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?
The InChIKey is VJFJJOWANYXYHD-OGACJCSFSA-N. The full InChI is InChI=1S/C30H31FN2O4S2.C26H31N3O5S2.C25H29N3O7S2.C25H31N3O5S2.C24H25N5O5S2.C24H29N3O5S2/c1-21-9-6-13-25(17-21)39(36,37)33(19-24-12-8-16-38-24)20-29(34)28(18-23-10-4-3-5-11-23)32-30(35)26-14-7-15-27(31)22(26)2;1-18-8-6-12-22(18)26(31)28-23(14-20-9-4-3-5-10-20)24(30)17-29(16-21-11-7-13-35-21)36(32,33)25-15-27-34-19(25)2;1-16-20(15-34-25(16)31)24(30)27-21(11-18-7-4-3-5-8-18)22(29)14-28(13-19-9-6-10-36-19)37(32,33)23-12-26-35-17(23)2;1-4-18(2)13-25(30)27-22(14-20-9-6-5-7-10-20)23(29)17-28(16-21-11-8-12-34-21)35(31,32)24-15-26-33-19(24)3;1-17-23(14-27-34-17)36(32,33)29(15-20-8-5-11-35-20)16-22(30)21(12-18-6-3-2-4-7-18)28-24(31)19-9-10-25-26-13-19;1-17(2)12-24(29)26-21(13-19-8-5-4-6-9-19)22(28)16-27(15-20-10-7-11-33-20)34(30,31)23-14-25-32-18(23)3/h3-17,28-29,34H,18-20H2,1-2H3,(H,32,35);3-5,7,9-11,13,15,23-24,30H,6,8,12,14,16-17H2,1-2H3,(H,28,31);3-10,12,16,20-22,29H,11,13-15H2,1-2H3,(H,27,30);4-12,15,18,22-23,29H,1,13-14,16-17H2,2-3H3,(H,27,30);2-11,13-14,21-22,30H,12,15-16H2,1H3,(H,28,31);4-12,14,21-22,28H,13,15-16H2,1-3H3,(H,26,29)/t28-,29+;23-,24+;16-,20?,21-,22+;18-,22-,23+;2*21-,22+/m000000/s1.
What are the key properties of 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?
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 has a molecular weight of 3193.01 g/mol, XLogP of 20.31, 68 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161313663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).