6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide

C54H69N11O7S — CID 169087158

About 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide

6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide (PubChem CID 169087158) has the molecular formula C54H69N11O7S and a molecular weight of 1016.28 g/mol. Its IUPAC name is 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide
• PubChem CID: 169087158
• Molecular Formula: C54H69N11O7S
• Molecular Weight: 1016.28 g/mol
• Exact Mass: 1015.51
• IUPAC Name: 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide
• SMILES: CNC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cn2)cc1Nc1ccccc1OC
• InChI: InChI=1S/C54H69N11O7S/c1-34(36-18-20-37(21-19-36)49-35(2)58-33-73-49)59-52(70)43-28-39(66)32-65(43)53(71)50(54(3,4)5)62-47(67)16-10-8-9-11-17-48(68)64-26-24-63(25-27-64)38-22-23-45(56-30-38)61-46-29-42(40(31-57-46)51(69)55-6)60-41-14-12-13-15-44(41)72-7/h12-15,18-23,29-31,33-34,39,43,50,66H,8-11,16-17,24-28,32H2,1-7H3,(H,55,69)(H,59,70)(H,62,67)(H2,56,57,60,61)/t34-,39+,43-,50+/m0/s1
• InChIKey: XVHQMSGERQEBDL-IITRCTAISA-N
• XLogP: 7.12
• TPSA: 223.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1016.28
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide?

The IUPAC name of 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide (CID 169087158) is 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide?

The canonical SMILES for 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cn2)cc1Nc1ccccc1OC.

What is the InChIKey of 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide?

The InChIKey is XVHQMSGERQEBDL-IITRCTAISA-N. The full InChI is InChI=1S/C54H69N11O7S/c1-34(36-18-20-37(21-19-36)49-35(2)58-33-73-49)59-52(70)43-28-39(66)32-65(43)53(71)50(54(3,4)5)62-47(67)16-10-8-9-11-17-48(68)64-26-24-63(25-27-64)38-22-23-45(56-30-38)61-46-29-42(40(31-57-46)51(69)55-6)60-41-14-12-13-15-44(41)72-7/h12-15,18-23,29-31,33-34,39,43,50,66H,8-11,16-17,24-28,32H2,1-7H3,(H,55,69)(H,59,70)(H,62,67)(H2,56,57,60,61)/t34-,39+,43-,50+/m0/s1.

What are the key properties of 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide?

6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide has a molecular weight of 1016.28 g/mol, XLogP of 7.12, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 169087158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).