(2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide

C120H135N23O24S — CID 172981781

About (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide

(2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide (PubChem CID 172981781) has the molecular formula C120H135N23O24S and a molecular weight of 2315.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide
• PubChem CID: 172981781
• Molecular Formula: C120H135N23O24S
• Molecular Weight: 2315.60 g/mol
• Exact Mass: 2313.98
• IUPAC Name: (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide
• SMILES: CCCCN(Cc1ccc(C(=O)CO)cc1)C(=O)Nc1ccc(OCn2cc(CC(=O)C[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)cc1.CCCCN(Cc1ccc(C(=O)CO)cc1)C(=O)Nc1ccc(OCn2cc(CCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1.O=C(CO)CCCCCCC(=O)N/N=C/c1ccc(OCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
• InChI: InChI=1S/C48H58N8O8S.C38H39N7O8.C34H38N8O8/c1-6-7-20-54(25-33-10-12-34(13-11-33)43(60)28-57)47(63)51-36-16-18-40(19-17-36)64-30-55-26-37(52-53-55)21-38(58)22-41(48(3,4)5)46(62)56-27-39(59)23-42(56)45(61)49-24-32-8-14-35(15-9-32)44-31(2)50-29-65-44;1-2-3-19-43(20-24-7-9-25(10-8-24)32(47)22-46)38(52)39-27-13-15-29(16-14-27)53-23-44-21-28(41-42-44)12-11-26-5-4-6-30-34(26)37(51)45(36(30)50)31-17-18-33(48)40-35(31)49;43-21-24(44)6-3-1-2-4-9-30(46)39-36-18-22-10-12-25(13-11-22)50-17-16-41-20-23(38-40-41)19-35-27-8-5-7-26-31(27)34(49)42(33(26)48)28-14-15-29(45)37-32(28)47/h8-19,26,29,39,41-42,57,59H,6-7,20-25,27-28,30H2,1-5H3,(H,49,61)(H,51,63);4-10,13-16,21,31,46H,2-3,11-12,17-20,22-23H2,1H3,(H,39,52)(H,40,48,49);5,7-8,10-13,18,20,28,35,43H,1-4,6,9,14-17,19,21H2,(H,39,46)(H,37,45,47)/b;;36-18+/t39-,41-,42+;;/m1../s1
• InChIKey: DUEHFXPLMGRJNL-MBWRMAGJSA-N
• XLogP: 11.43
• TPSA: 616.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 53
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2315.60
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide (CID 172981781) is (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide is CCCCN(Cc1ccc(C(=O)CO)cc1)C(=O)Nc1ccc(OCn2cc(CC(=O)C[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)cc1.CCCCN(Cc1ccc(C(=O)CO)cc1)C(=O)Nc1ccc(OCn2cc(CCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1.O=C(CO)CCCCCCC(=O)N/N=C/c1ccc(OCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide?

The InChIKey is DUEHFXPLMGRJNL-MBWRMAGJSA-N. The full InChI is InChI=1S/C48H58N8O8S.C38H39N7O8.C34H38N8O8/c1-6-7-20-54(25-33-10-12-34(13-11-33)43(60)28-57)47(63)51-36-16-18-40(19-17-36)64-30-55-26-37(52-53-55)21-38(58)22-41(48(3,4)5)46(62)56-27-39(59)23-42(56)45(61)49-24-32-8-14-35(15-9-32)44-31(2)50-29-65-44;1-2-3-19-43(20-24-7-9-25(10-8-24)32(47)22-46)38(52)39-27-13-15-29(16-14-27)53-23-44-21-28(41-42-44)12-11-26-5-4-6-30-34(26)37(51)45(36(30)50)31-17-18-33(48)40-35(31)49;43-21-24(44)6-3-1-2-4-9-30(46)39-36-18-22-10-12-25(13-11-22)50-17-16-41-20-23(38-40-41)19-35-27-8-5-7-26-31(27)34(49)42(33(26)48)28-14-15-29(45)37-32(28)47/h8-19,26,29,39,41-42,57,59H,6-7,20-25,27-28,30H2,1-5H3,(H,49,61)(H,51,63);4-10,13-16,21,31,46H,2-3,11-12,17-20,22-23H2,1H3,(H,39,52)(H,40,48,49);5,7-8,10-13,18,20,28,35,43H,1-4,6,9,14-17,19,21H2,(H,39,46)(H,37,45,47)/b;;36-18+/t39-,41-,42+;;/m1../s1.

What are the key properties of (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide?

(2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide has a molecular weight of 2315.60 g/mol, XLogP of 11.43, 53 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide is sourced from PubChem (CID 172981781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).