6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide

C60H77N11O7S — CID 139413685

About 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide

6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide (PubChem CID 139413685) has the molecular formula C60H77N11O7S and a molecular weight of 1096.41 g/mol. Its IUPAC name is 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
• PubChem CID: 139413685
• Molecular Formula: C60H77N11O7S
• Molecular Weight: 1096.41 g/mol
• Exact Mass: 1095.57
• IUPAC Name: 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
• SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(=O)CCCCCCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc2)cc2c1cnn2C(C)C
• InChI: InChI=1S/C60H77N11O7S/c1-9-14-42-27-38(4)66-57(76)47(42)33-63-56(75)46-28-44(29-49-48(46)34-65-71(49)37(2)3)43-21-22-51(61-32-43)68-23-25-69(26-24-68)53(74)16-13-11-10-12-15-52(73)67-55(60(6,7)8)59(78)70-35-45(72)30-50(70)58(77)62-31-40-17-19-41(20-18-40)54-39(5)64-36-79-54/h17-22,27-29,32,34,36-37,45,50,55,72H,9-16,23-26,30-31,33,35H2,1-8H3,(H,62,77)(H,63,75)(H,66,76)(H,67,73)/t45-,50+,55?/m1/s1
• InChIKey: YXDGRRZRZWUTLO-JLXNWLPLSA-N
• XLogP: 7.79
• TPSA: 227.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.41
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	5
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 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?

The IUPAC name of 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide (CID 139413685) is 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide.

What is the SMILES notation for 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?

The canonical SMILES for 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide is CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(=O)CCCCCCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc2)cc2c1cnn2C(C)C.

What is the InChIKey of 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?

The InChIKey is YXDGRRZRZWUTLO-JLXNWLPLSA-N. The full InChI is InChI=1S/C60H77N11O7S/c1-9-14-42-27-38(4)66-57(76)47(42)33-63-56(75)46-28-44(29-49-48(46)34-65-71(49)37(2)3)43-21-22-51(61-32-43)68-23-25-69(26-24-68)53(74)16-13-11-10-12-15-52(73)67-55(60(6,7)8)59(78)70-35-45(72)30-50(70)58(77)62-31-40-17-19-41(20-18-40)54-39(5)64-36-79-54/h17-22,27-29,32,34,36-37,45,50,55,72H,9-16,23-26,30-31,33,35H2,1-8H3,(H,62,77)(H,63,75)(H,66,76)(H,67,73)/t45-,50+,55?/m1/s1.

What are the key properties of 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?

6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide has a molecular weight of 1096.41 g/mol, XLogP of 7.79, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[4-[8-[[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]-8-oxooctanoyl]piperazin-1-yl]-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide is sourced from PubChem (CID 139413685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).