5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C63H84N8O8S — CID 163737544

About 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 163737544) has the molecular formula C63H84N8O8S and a molecular weight of 1113.48 g/mol. Its IUPAC name is 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• PubChem CID: 163737544
• Molecular Formula: C63H84N8O8S
• Molecular Weight: 1113.48 g/mol
• Exact Mass: 1112.61
• IUPAC Name: 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• SMILES: CCN(c1cc(-c2ccc(N3CCN(CCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](C)C[C@H]4C(=O)CCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C63H84N8O8S/c1-10-70(51-21-28-77-29-22-51)54-36-49(35-52(44(54)5)60(74)64-37-53-42(3)34-43(4)66-61(53)75)47-16-18-50(19-17-47)69-25-23-68(24-26-69)27-30-78-31-32-79-39-57(73)67-59(63(7,8)9)62(76)71-38-41(2)33-55(71)56(72)20-13-46-11-14-48(15-12-46)58-45(6)65-40-80-58/h11-12,14-19,34-36,40-41,51,55,59H,10,13,20-33,37-39H2,1-9H3,(H,64,74)(H,66,75)(H,67,73)/t41-,55+,59-/m1/s1
• InChIKey: UAFAKGCIXVLVGI-IBEQFRELSA-N
• XLogP: 8.46
• TPSA: 178.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.48
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
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 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The IUPAC name of 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 163737544) is 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

What is the SMILES notation for 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The canonical SMILES for 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(-c2ccc(N3CCN(CCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](C)C[C@H]4C(=O)CCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The InChIKey is UAFAKGCIXVLVGI-IBEQFRELSA-N. The full InChI is InChI=1S/C63H84N8O8S/c1-10-70(51-21-28-77-29-22-51)54-36-49(35-52(44(54)5)60(74)64-37-53-42(3)34-43(4)66-61(53)75)47-16-18-50(19-17-47)69-25-23-68(24-26-69)27-30-78-31-32-79-39-57(73)67-59(63(7,8)9)62(76)71-38-41(2)33-55(71)56(72)20-13-46-11-14-48(15-12-46)58-45(6)65-40-80-58/h11-12,14-19,34-36,40-41,51,55,59H,10,13,20-33,37-39H2,1-9H3,(H,64,74)(H,66,75)(H,67,73)/t41-,55+,59-/m1/s1.

What are the key properties of 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 1113.48 g/mol, XLogP of 8.46, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 163737544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).