(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C51H61F3N10O9S2 — CID 149421888

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 149421888) has the molecular formula C51H61F3N10O9S2 and a molecular weight of 1079.24 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 149421888
• Molecular Formula: C51H61F3N10O9S2
• Molecular Weight: 1079.24 g/mol
• Exact Mass: 1078.40
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(NC(=O)C(F)(F)F)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
• InChI: InChI=1S/C51H61F3N10O9S2/c1-28-30(3)75-48-41(28)42(33-12-14-35(15-13-33)58-49(70)51(52,53)54)59-37(45-62-61-31(4)64(45)48)23-39(66)55-16-17-71-18-19-72-20-21-73-26-40(67)60-44(50(5,6)7)47(69)63-25-36(65)22-38(63)46(68)56-24-32-8-10-34(11-9-32)43-29(2)57-27-74-43/h8-15,27,36-38,44,65H,16-26H2,1-7H3,(H,55,66)(H,56,68)(H,58,70)(H,60,67)/t36-,37+,38+,44-/m1/s1
• InChIKey: YTIFAJBWPZVIGX-PYNGZGNASA-N
• XLogP: 5.44
• TPSA: 240.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.24
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 149421888) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-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)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(NC(=O)C(F)(F)F)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is YTIFAJBWPZVIGX-PYNGZGNASA-N. The full InChI is InChI=1S/C51H61F3N10O9S2/c1-28-30(3)75-48-41(28)42(33-12-14-35(15-13-33)58-49(70)51(52,53)54)59-37(45-62-61-31(4)64(45)48)23-39(66)55-16-17-71-18-19-72-20-21-73-26-40(67)60-44(50(5,6)7)47(69)63-25-36(65)22-38(63)46(68)56-24-32-8-10-34(11-9-32)43-29(2)57-27-74-43/h8-15,27,36-38,44,65H,16-26H2,1-7H3,(H,55,66)(H,56,68)(H,58,70)(H,60,67)/t36-,37+,38+,44-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1079.24 g/mol, XLogP of 5.44, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 149421888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).