N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide

C51H63N11O8S — CID 170426284

About N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide

N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide (PubChem CID 170426284) has the molecular formula C51H63N11O8S and a molecular weight of 990.20 g/mol. Its IUPAC name is N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide
• PubChem CID: 170426284
• Molecular Formula: C51H63N11O8S
• Molecular Weight: 990.20 g/mol
• Exact Mass: 989.46
• IUPAC Name: N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCNC(=O)CC2CCN(Cc3nc4ccc(NC(=O)c5ccc6c(cnn6C)c5)cc4[nH]3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H63N11O8S/c1-31-46(71-30-54-31)34-8-6-32(7-9-34)24-53-49(67)42-23-38(63)27-62(42)50(68)47(51(2,3)4)59-45(65)29-70-19-18-69-17-15-52-44(64)20-33-14-16-61(26-33)28-43-57-39-12-11-37(22-40(39)58-43)56-48(66)35-10-13-41-36(21-35)25-55-60(41)5/h6-13,21-22,25,30,33,38,42,47,63H,14-20,23-24,26-29H2,1-5H3,(H,52,64)(H,53,67)(H,56,66)(H,57,58)(H,59,65)/t33?,38-,42+,47?/m1/s1
• InChIKey: ODJDSJBBNJNSSI-WZZQOFOESA-N
• XLogP: 4.30
• TPSA: 238.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.20
LogP ≤ 5	4.30
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 N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The IUPAC name of N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide (CID 170426284) is N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide.

What is the SMILES notation for N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The canonical SMILES for N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCNC(=O)CC2CCN(Cc3nc4ccc(NC(=O)c5ccc6c(cnn6C)c5)cc4[nH]3)C2)C(C)(C)C)cc1.

What is the InChIKey of N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The InChIKey is ODJDSJBBNJNSSI-WZZQOFOESA-N. The full InChI is InChI=1S/C51H63N11O8S/c1-31-46(71-30-54-31)34-8-6-32(7-9-34)24-53-49(67)42-23-38(63)27-62(42)50(68)47(51(2,3)4)59-45(65)29-70-19-18-69-17-15-52-44(64)20-33-14-16-61(26-33)28-43-57-39-12-11-37(22-40(39)58-43)56-48(66)35-10-13-41-36(21-35)25-55-60(41)5/h6-13,21-22,25,30,33,38,42,47,63H,14-20,23-24,26-29H2,1-5H3,(H,52,64)(H,53,67)(H,56,66)(H,57,58)(H,59,65)/t33?,38-,42+,47?/m1/s1.

What are the key properties of N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide has a molecular weight of 990.20 g/mol, XLogP of 4.30, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide is sourced from PubChem (CID 170426284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).