4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide

C46H58Cl2N10O8S — CID 171526073

About 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide

4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide (PubChem CID 171526073) has the molecular formula C46H58Cl2N10O8S and a molecular weight of 982.00 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide
• PubChem CID: 171526073
• Molecular Formula: C46H58Cl2N10O8S
• Molecular Weight: 982.00 g/mol
• Exact Mass: 980.35
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCC(=O)NCCn2cc(NC(=O)c3c(Cl)cccc3Cl)c(C(=O)NC3CCNCC3)n2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H58Cl2N10O8S/c1-27-40(67-26-52-27)29-10-8-28(9-11-29)23-51-42(62)35-22-31(59)24-58(35)45(65)41(46(2,3)4)55-37(61)15-21-66-20-14-36(60)50-18-19-57-25-34(54-43(63)38-32(47)6-5-7-33(38)48)39(56-57)44(64)53-30-12-16-49-17-13-30/h5-11,25-26,30-31,35,41,49,59H,12-24H2,1-4H3,(H,50,60)(H,51,62)(H,53,64)(H,54,63)(H,55,61)/t31-,35+,41-/m1/s1
• InChIKey: OLVBKVNEVHYTFC-XIXBXZHNSA-N
• XLogP: 4.08
• TPSA: 238.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.00
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide (CID 171526073) is 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCC(=O)NCCn2cc(NC(=O)c3c(Cl)cccc3Cl)c(C(=O)NC3CCNCC3)n2)C(C)(C)C)cc1.

What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide?

The InChIKey is OLVBKVNEVHYTFC-XIXBXZHNSA-N. The full InChI is InChI=1S/C46H58Cl2N10O8S/c1-27-40(67-26-52-27)29-10-8-28(9-11-29)23-51-42(62)35-22-31(59)24-58(35)45(65)41(46(2,3)4)55-37(61)15-21-66-20-14-36(60)50-18-19-57-25-34(54-43(63)38-32(47)6-5-7-33(38)48)39(56-57)44(64)53-30-12-16-49-17-13-30/h5-11,25-26,30-31,35,41,49,59H,12-24H2,1-4H3,(H,50,60)(H,51,62)(H,53,64)(H,54,63)(H,55,61)/t31-,35+,41-/m1/s1.

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide?

4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide has a molecular weight of 982.00 g/mol, XLogP of 4.08, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[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]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 171526073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).