(2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane

C133H176F8N22O17S2 — CID 167612454

About (2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane

(2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane (PubChem CID 167612454) has the molecular formula C133H176F8N22O17S2 and a molecular weight of 2571.13 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane
• PubChem CID: 167612454
• Molecular Formula: C133H176F8N22O17S2
• Molecular Weight: 2571.13 g/mol
• Exact Mass: 2569.29
• IUPAC Name: (2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane
• SMILES: C.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)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCNC(=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
• InChI: InChI=1S/C66H85F4N11O8S.C33H37F4N7O5.C33H50N4O4S.CH4/c1-41-37-80(38-42(2)77(41)7)55-33-53(67)49(31-54(55)76-62(87)50-36-73-59(85)32-51(50)66(68,69)70)46-20-21-57(72-35-46)78-25-27-79(28-26-78)60(86)23-22-58(84)71-24-14-12-10-8-9-11-13-15-47(82)29-52(65(4,5)6)64(89)81-39-48(83)30-56(81)63(88)74-34-44-16-18-45(19-17-44)61-43(3)75-40-90-61;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;1-23-30(42-22-36-23)25-15-13-24(14-16-25)20-35-31(40)29-19-27(39)21-37(29)32(41)28(33(2,3)4)18-26(38)12-10-8-6-5-7-9-11-17-34;/h16-21,31-33,35-36,40-42,48,52,56,83H,8-15,22-30,34,37-39H2,1-7H3,(H,71,84)(H,73,85)(H,74,88)(H,76,87);4-5,12-16,19-20H,6-11,17-18H2,1-3H3,(H,39,45)(H,40,49)(H,47,48);13-16,22,27-29,39H,5-12,17-21,34H2,1-4H3,(H,35,40);1H4/t41-,42+,48-,52-,56+;19-,20+;27-,28-,29+;/m1.1./s1
• InChIKey: LGGGRWOETUQUEI-QTSFHPDDSA-N
• XLogP: 19.30
• TPSA: 501.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 49
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2571.13
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane?

The IUPAC name of (2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane (CID 167612454) is (2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane.

What is the SMILES notation for (2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane?

The canonical SMILES for (2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane is C.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)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCNC(=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.

What is the InChIKey of (2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane?

The InChIKey is LGGGRWOETUQUEI-QTSFHPDDSA-N. The full InChI is InChI=1S/C66H85F4N11O8S.C33H37F4N7O5.C33H50N4O4S.CH4/c1-41-37-80(38-42(2)77(41)7)55-33-53(67)49(31-54(55)76-62(87)50-36-73-59(85)32-51(50)66(68,69)70)46-20-21-57(72-35-46)78-25-27-79(28-26-78)60(86)23-22-58(84)71-24-14-12-10-8-9-11-13-15-47(82)29-52(65(4,5)6)64(89)81-39-48(83)30-56(81)63(88)74-34-44-16-18-45(19-17-44)61-43(3)75-40-90-61;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;1-23-30(42-22-36-23)25-15-13-24(14-16-25)20-35-31(40)29-19-27(39)21-37(29)32(41)28(33(2,3)4)18-26(38)12-10-8-6-5-7-9-11-17-34;/h16-21,31-33,35-36,40-42,48,52,56,83H,8-15,22-30,34,37-39H2,1-7H3,(H,71,84)(H,73,85)(H,74,88)(H,76,87);4-5,12-16,19-20H,6-11,17-18H2,1-3H3,(H,39,45)(H,40,49)(H,47,48);13-16,22,27-29,39H,5-12,17-21,34H2,1-4H3,(H,35,40);1H4/t41-,42+,48-,52-,56+;19-,20+;27-,28-,29+;/m1.1./s1.

What are the key properties of (2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane?

(2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane has a molecular weight of 2571.13 g/mol, XLogP of 19.30, 49 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-13-amino-2-tert-butyl-4-oxotridecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[4-fluoro-5-[6-[4-[4-[[(12S)-12-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-13,13-dimethyl-10-oxotetradecyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-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;methane is sourced from PubChem (CID 167612454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).