N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide

C55H75N11O11S — CID 167524817

About N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide

N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide (PubChem CID 167524817) has the molecular formula C55H75N11O11S and a molecular weight of 1098.34 g/mol. Its IUPAC name is N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide
• PubChem CID: 167524817
• Molecular Formula: C55H75N11O11S
• Molecular Weight: 1098.34 g/mol
• Exact Mass: 1097.54
• IUPAC Name: N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)N2CCN(Cc3ccc(NC(=O)c4coc(N5CCOCC5)n4)c(N4CCC(C(N)=O)CC4)c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H75N11O11S/c1-36-48(78-35-58-36)39-8-5-37(6-9-39)31-57-52(72)45-30-41(67)33-66(45)53(73)49(55(2,3)4)61-46(68)13-23-74-27-28-75-24-14-47(69)64-19-17-62(18-20-64)32-38-7-10-42(44(29-38)63-15-11-40(12-16-63)50(56)70)59-51(71)43-34-77-54(60-43)65-21-25-76-26-22-65/h5-10,29,34-35,40-41,45,49,67H,11-28,30-33H2,1-4H3,(H2,56,70)(H,57,72)(H,59,71)(H,61,68)/t41-,45+,49-/m1/s1
• InChIKey: WYMKDZVKCCDEHV-PYWNEMQOSA-N
• XLogP: 3.16
• TPSA: 267.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.34
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide (CID 167524817) is N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)N2CCN(Cc3ccc(NC(=O)c4coc(N5CCOCC5)n4)c(N4CCC(C(N)=O)CC4)c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide?

The InChIKey is WYMKDZVKCCDEHV-PYWNEMQOSA-N. The full InChI is InChI=1S/C55H75N11O11S/c1-36-48(78-35-58-36)39-8-5-37(6-9-39)31-57-52(72)45-30-41(67)33-66(45)53(73)49(55(2,3)4)61-46(68)13-23-74-27-28-75-24-14-47(69)64-19-17-62(18-20-64)32-38-7-10-42(44(29-38)63-15-11-40(12-16-63)50(56)70)59-51(71)43-34-77-54(60-43)65-21-25-76-26-22-65/h5-10,29,34-35,40-41,45,49,67H,11-28,30-33H2,1-4H3,(H2,56,70)(H,57,72)(H,59,71)(H,61,68)/t41-,45+,49-/m1/s1.

What are the key properties of N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide?

N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide has a molecular weight of 1098.34 g/mol, XLogP of 3.16, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-carbamoylpiperidin-1-yl)-4-[[4-[3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]phenyl]-2-morpholin-4-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 167524817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).