N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide

C49H59N11O6S — CID 170426115

About N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide

N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide (PubChem CID 170426115) has the molecular formula C49H59N11O6S and a molecular weight of 930.15 g/mol. Its IUPAC name is N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide
• PubChem CID: 170426115
• Molecular Formula: C49H59N11O6S
• Molecular Weight: 930.15 g/mol
• Exact Mass: 929.44
• IUPAC Name: N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-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@@H](NC(=O)CCCNC(=O)CC2CCN(Cc3nc4ccc(NC(=O)c5ccc6c(cnn6C)c5)cc4[nH]3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H59N11O6S/c1-29-44(67-28-52-29)32-10-8-30(9-11-32)23-51-47(65)40-22-36(61)26-60(40)48(66)45(49(2,3)4)57-42(62)7-6-17-50-43(63)19-31-16-18-59(25-31)27-41-55-37-14-13-35(21-38(37)56-41)54-46(64)33-12-15-39-34(20-33)24-53-58(39)5/h8-15,20-21,24,28,31,36,40,45,61H,6-7,16-19,22-23,25-27H2,1-5H3,(H,50,63)(H,51,65)(H,54,64)(H,55,56)(H,57,62)/t31?,36-,40+,45-/m1/s1
• InChIKey: VKTMRBGNTYYWGK-NZEKMYCJSA-N
• XLogP: 5.05
• TPSA: 219.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	930.15
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The IUPAC name of N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide (CID 170426115) is N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide.

What is the SMILES notation for N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The canonical SMILES for N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-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@@H](NC(=O)CCCNC(=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-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The InChIKey is VKTMRBGNTYYWGK-NZEKMYCJSA-N. The full InChI is InChI=1S/C49H59N11O6S/c1-29-44(67-28-52-29)32-10-8-30(9-11-32)23-51-47(65)40-22-36(61)26-60(40)48(66)45(49(2,3)4)57-42(62)7-6-17-50-43(63)19-31-16-18-59(25-31)27-41-55-37-14-13-35(21-38(37)56-41)54-46(64)33-12-15-39-34(20-33)24-53-58(39)5/h8-15,20-21,24,28,31,36,40,45,61H,6-7,16-19,22-23,25-27H2,1-5H3,(H,50,63)(H,51,65)(H,54,64)(H,55,56)(H,57,62)/t31?,36-,40+,45-/m1/s1.

What are the key properties of N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide has a molecular weight of 930.15 g/mol, XLogP of 5.05, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[2-[[4-[[(2S)-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]-4-oxobutyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide is sourced from PubChem (CID 170426115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).