(2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid

C124H156F8N22O21S2 — CID 167599980

About (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid

(2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 167599980) has the molecular formula C124H156F8N22O21S2 and a molecular weight of 2506.86 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid
• PubChem CID: 167599980
• Molecular Formula: C124H156F8N22O21S2
• Molecular Weight: 2506.86 g/mol
• Exact Mass: 2505.11
• IUPAC Name: (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C(=O)CCC(=O)O)CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)COCCOCCNC(=O)CCC(=O)N2CCN(c3ccc(-c4cc(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4F)cn3)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)COCCOCCN)C(C)(C)C)cc1
• InChI: InChI=1S/C62H77F4N11O10S.C33H37F4N7O5.C29H42N4O6S/c1-37-32-76(33-38(2)73(37)7)51-28-49(63)45(26-50(51)72-58(83)46-31-69-55(81)27-47(46)62(64,65)66)42-12-13-53(68-30-42)74-17-19-75(20-18-74)56(82)15-14-54(80)67-16-21-86-22-23-87-35-44(79)24-48(61(4,5)6)60(85)77-34-43(78)25-52(77)59(84)70-29-40-8-10-41(11-9-40)57-39(3)71-36-88-57;1-19-17-44(18-20(2)41(19)3)27-14-25(34)22(12-26(27)40-32(49)23-16-39-29(45)13-24(23)33(35,36)37)21-4-5-28(38-15-21)42-8-10-43(11-9-42)30(46)6-7-31(47)48;1-19-26(40-18-32-19)21-7-5-20(6-8-21)15-31-27(36)25-14-22(34)16-33(25)28(37)24(29(2,3)4)13-23(35)17-39-12-11-38-10-9-30/h8-13,26-28,30-31,36-38,43,48,52,78H,14-25,29,32-35H2,1-7H3,(H,67,80)(H,69,81)(H,70,84)(H,72,83);4-5,12-16,19-20H,6-11,17-18H2,1-3H3,(H,39,45)(H,40,49)(H,47,48);5-8,18,22,24-25,34H,9-17,30H2,1-4H3,(H,31,36)/t37-,38+,43-,48-,52?;19-,20+;22-,24-,25+/m1.1/s1
• InChIKey: JOZFPQUDTIDOMZ-AGFALAEVSA-N
• XLogP: 12.48
• TPSA: 538.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2506.86
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid (CID 167599980) is (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C(=O)CCC(=O)O)CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)COCCOCCNC(=O)CCC(=O)N2CCN(c3ccc(-c4cc(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4F)cn3)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)COCCOCCN)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid?

The InChIKey is JOZFPQUDTIDOMZ-AGFALAEVSA-N. The full InChI is InChI=1S/C62H77F4N11O10S.C33H37F4N7O5.C29H42N4O6S/c1-37-32-76(33-38(2)73(37)7)51-28-49(63)45(26-50(51)72-58(83)46-31-69-55(81)27-47(46)62(64,65)66)42-12-13-53(68-30-42)74-17-19-75(20-18-74)56(82)15-14-54(80)67-16-21-86-22-23-87-35-44(79)24-48(61(4,5)6)60(85)77-34-43(78)25-52(77)59(84)70-29-40-8-10-41(11-9-40)57-39(3)71-36-88-57;1-19-17-44(18-20(2)41(19)3)27-14-25(34)22(12-26(27)40-32(49)23-16-39-29(45)13-24(23)33(35,36)37)21-4-5-28(38-15-21)42-8-10-43(11-9-42)30(46)6-7-31(47)48;1-19-26(40-18-32-19)21-7-5-20(6-8-21)15-31-27(36)25-14-22(34)16-33(25)28(37)24(29(2,3)4)13-23(35)17-39-12-11-38-10-9-30/h8-13,26-28,30-31,36-38,43,48,52,78H,14-25,29,32-35H2,1-7H3,(H,67,80)(H,69,81)(H,70,84)(H,72,83);4-5,12-16,19-20H,6-11,17-18H2,1-3H3,(H,39,45)(H,40,49)(H,47,48);5-8,18,22,24-25,34H,9-17,30H2,1-4H3,(H,31,36)/t37-,38+,43-,48-,52?;19-,20+;22-,24-,25+/m1.1/s1.

What are the key properties of (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid?

(2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 2506.86 g/mol, XLogP of 12.48, 45 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-5-[2-(2-aminoethoxy)ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[2-[2-[(4S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 167599980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).