(2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H76N12O8S — CID 155247530

About (2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155247530) has the molecular formula C58H76N12O8S and a molecular weight of 1101.39 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155247530
• Molecular Formula: C58H76N12O8S
• Molecular Weight: 1101.39 g/mol
• Exact Mass: 1100.56
• IUPAC Name: (2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCNC(=O)CCOCCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
• InChI: InChI=1S/C58H76N12O8S/c1-35(2)65-47-27-42(26-44(45(47)29-59)54(74)63-32-46-36(3)25-37(4)66-55(46)75)41-13-14-49(61-31-41)69-21-19-68(20-22-69)18-17-60-50(72)15-23-78-24-16-51(73)67-53(58(6,7)8)57(77)70-33-43(71)28-48(70)56(76)62-30-39-9-11-40(12-10-39)52-38(5)64-34-79-52/h9-14,25-27,29,31,34-35,43,48,53,59,65,71H,15-24,28,30,32-33H2,1-8H3,(H,60,72)(H,62,76)(H,63,74)(H,66,75)(H,67,73)/b59-29+/t43-,48+,53?/m1/s1
• InChIKey: WKYWMOYDHFOERR-UVQYPDQCSA-N
• XLogP: 5.08
• TPSA: 267.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1101.39
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155247530) is (2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-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-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCNC(=O)CCOCCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.

What is the InChIKey of (2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WKYWMOYDHFOERR-UVQYPDQCSA-N. The full InChI is InChI=1S/C58H76N12O8S/c1-35(2)65-47-27-42(26-44(45(47)29-59)54(74)63-32-46-36(3)25-37(4)66-55(46)75)41-13-14-49(61-31-41)69-21-19-68(20-22-69)18-17-60-50(72)15-23-78-24-16-51(73)67-53(58(6,7)8)57(77)70-33-43(71)28-48(70)56(76)62-30-39-9-11-40(12-10-39)52-38(5)64-34-79-52/h9-14,25-27,29,31,34-35,43,48,53,59,65,71H,15-24,28,30,32-33H2,1-8H3,(H,60,72)(H,62,76)(H,63,74)(H,66,75)(H,67,73)/b59-29+/t43-,48+,53?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1101.39 g/mol, XLogP of 5.08, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[3-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155247530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).