N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide

C49H59N11O7S — CID 170426312

About N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide

N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide (PubChem CID 170426312) has the molecular formula C49H59N11O7S and a molecular weight of 946.15 g/mol. Its IUPAC name is N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide
• PubChem CID: 170426312
• Molecular Formula: C49H59N11O7S
• Molecular Weight: 946.15 g/mol
• Exact Mass: 945.43
• IUPAC Name: N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide
• SMILES: Cc1ncsc1-c1ccccc1CNC(=O)[C@@]1(O)CCN(C(=O)[C@@H](NC(=O)COCCNC(=O)C[C@@H]2CCN(Cc3nc4ccc(NC(=O)c5ccc6c(cnn6C)c5)cc4[nH]3)C2)C(C)(C)C)C1
• InChI: InChI=1S/C49H59N11O7S/c1-30-43(68-29-52-30)36-9-7-6-8-33(36)23-51-47(65)49(66)15-18-60(28-49)46(64)44(48(2,3)4)57-42(62)27-67-19-16-50-41(61)20-31-14-17-59(25-31)26-40-55-37-12-11-35(22-38(37)56-40)54-45(63)32-10-13-39-34(21-32)24-53-58(39)5/h6-13,21-22,24,29,31,44,66H,14-20,23,25-28H2,1-5H3,(H,50,61)(H,51,65)(H,54,63)(H,55,56)(H,57,62)/t31-,44+,49+/m0/s1
• InChIKey: BXRPPTZWJIGAHE-DALZRQKKSA-N
• XLogP: 4.29
• TPSA: 228.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.15
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	6
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 N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The IUPAC name of N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide (CID 170426312) is N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide.

What is the SMILES notation for N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The canonical SMILES for N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide is Cc1ncsc1-c1ccccc1CNC(=O)[C@@]1(O)CCN(C(=O)[C@@H](NC(=O)COCCNC(=O)C[C@@H]2CCN(Cc3nc4ccc(NC(=O)c5ccc6c(cnn6C)c5)cc4[nH]3)C2)C(C)(C)C)C1.

What is the InChIKey of N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The InChIKey is BXRPPTZWJIGAHE-DALZRQKKSA-N. The full InChI is InChI=1S/C49H59N11O7S/c1-30-43(68-29-52-30)36-9-7-6-8-33(36)23-51-47(65)49(66)15-18-60(28-49)46(64)44(48(2,3)4)57-42(62)27-67-19-16-50-41(61)20-31-14-17-59(25-31)26-40-55-37-12-11-35(22-38(37)56-40)54-45(63)32-10-13-39-34(21-32)24-53-58(39)5/h6-13,21-22,24,29,31,44,66H,14-20,23,25-28H2,1-5H3,(H,50,61)(H,51,65)(H,54,63)(H,55,56)(H,57,62)/t31-,44+,49+/m0/s1.

What are the key properties of N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide has a molecular weight of 946.15 g/mol, XLogP of 4.29, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3S)-3-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxy-3-[[2-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide is sourced from PubChem (CID 170426312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).