(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C64H88N10O9S — CID 164592535

About (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 164592535) has the molecular formula C64H88N10O9S and a molecular weight of 1173.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 164592535
• Molecular Formula: C64H88N10O9S
• Molecular Weight: 1173.54 g/mol
• Exact Mass: 1172.65
• IUPAC Name: (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(/CNc1cccc(C(=O)NC(C)c2cccc(OCCCCCCOCCOCCOCCCCCC(=O)CCC[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)c1)N(C)/C(=N/[H])c1ccncn1
• InChI: InChI=1S/C64H88N10O9S/c1-45(72-61(77)50-18-14-19-51(37-50)68-41-58(65)73(6)60(66)56-28-29-67-43-70-56)49-17-15-22-54(38-49)83-32-13-8-7-11-30-80-33-35-82-36-34-81-31-12-9-10-20-52(75)21-16-23-55(64(3,4)5)63(79)74-42-53(76)39-57(74)62(78)69-40-47-24-26-48(27-25-47)59-46(2)71-44-84-59/h14-15,17-19,22,24-29,37-38,43-45,53,55,57,65-66,68,76H,7-13,16,20-21,23,30-36,39-42H2,1-6H3,(H,69,78)(H,72,77)/b65-58-,66-60+/t45?,53-,55-,57+/m1/s1
• InChIKey: IYZZOVALGDPSRZ-KIOQMFGJSA-N
• XLogP: 9.98
• TPSA: 254.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1173.54
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 164592535) is (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [H]/N=C(/CNc1cccc(C(=O)NC(C)c2cccc(OCCCCCCOCCOCCOCCCCCC(=O)CCC[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)c1)N(C)/C(=N/[H])c1ccncn1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IYZZOVALGDPSRZ-KIOQMFGJSA-N. The full InChI is InChI=1S/C64H88N10O9S/c1-45(72-61(77)50-18-14-19-51(37-50)68-41-58(65)73(6)60(66)56-28-29-67-43-70-56)49-17-15-22-54(38-49)83-32-13-8-7-11-30-80-33-35-82-36-34-81-31-12-9-10-20-52(75)21-16-23-55(64(3,4)5)63(79)74-42-53(76)39-57(74)62(78)69-40-47-24-26-48(27-25-47)59-46(2)71-44-84-59/h14-15,17-19,22,24-29,37-38,43-45,53,55,57,65-66,68,76H,7-13,16,20-21,23,30-36,39-42H2,1-6H3,(H,69,78)(H,72,77)/b65-58-,66-60+/t45?,53-,55-,57+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1173.54 g/mol, XLogP of 9.98, 36 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164592535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).