[9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate

C50H59N5O6S2 — CID 175054814

About [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate

[9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate (PubChem CID 175054814) has the molecular formula C50H59N5O6S2 and a molecular weight of 890.18 g/mol. Its IUPAC name is [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate.

Molecular Properties

• Compound Name: [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate
• PubChem CID: 175054814
• Molecular Formula: C50H59N5O6S2
• Molecular Weight: 890.18 g/mol
• Exact Mass: 889.39
• IUPAC Name: [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCOC(N)=O)C(C)(C)SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C50H59N5O6S2/c1-35-44(62-34-53-35)37-28-26-36(27-29-37)32-52-46(58)42-31-41(56)33-55(42)47(59)45(54-43(57)25-17-6-4-5-7-18-30-61-48(51)60)49(2,3)63-50(38-19-11-8-12-20-38,39-21-13-9-14-22-39)40-23-15-10-16-24-40/h8-16,19-24,26-29,34,41-42,45,56H,4-7,17-18,25,30-33H2,1-3H3,(H2,51,60)(H,52,58)(H,54,57)/t41-,42+,45?/m1/s1
• InChIKey: FRLXFCIHCDUYQH-NNNUYPHESA-N
• XLogP: 8.51
• TPSA: 163.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.18
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate?

The IUPAC name of [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate (CID 175054814) is [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate.

What is the SMILES notation for [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate?

The canonical SMILES for [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCOC(N)=O)C(C)(C)SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate?

The InChIKey is FRLXFCIHCDUYQH-NNNUYPHESA-N. The full InChI is InChI=1S/C50H59N5O6S2/c1-35-44(62-34-53-35)37-28-26-36(27-29-37)32-52-46(58)42-31-41(56)33-55(42)47(59)45(54-43(57)25-17-6-4-5-7-18-30-61-48(51)60)49(2,3)63-50(38-19-11-8-12-20-38,39-21-13-9-14-22-39)40-23-15-10-16-24-40/h8-16,19-24,26-29,34,41-42,45,56H,4-7,17-18,25,30-33H2,1-3H3,(H2,51,60)(H,52,58)(H,54,57)/t41-,42+,45?/m1/s1.

What are the key properties of [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate?

[9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate has a molecular weight of 890.18 g/mol, XLogP of 8.51, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]amino]-9-oxononyl] carbamate is sourced from PubChem (CID 175054814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).