methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H49N7O5 — CID 58287785

About methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58287785) has the molecular formula C39H49N7O5 and a molecular weight of 695.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58287785
• Molecular Formula: C39H49N7O5
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)C4)cc3)cc12)C(C)C
• InChI: InChI=1S/C39H49N7O5/c1-22(2)24(5)37(48)45-17-7-9-32(45)31-20-28(21-40-31)26-13-11-25(12-14-26)27-15-16-30-29(19-27)35(44-43-30)42-36(47)33-10-8-18-46(33)38(49)34(23(3)4)41-39(50)51-6/h11-16,19,21-24,32-34H,7-10,17-18,20H2,1-6H3,(H,41,50)(H2,42,43,44,47)/t24-,32-,33-,34-/m0/s1
• InChIKey: TXUAYOSHSJJIEH-JOBSCEFCSA-N
• XLogP: 6.01
• TPSA: 149.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58287785) is methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)C4)cc3)cc12)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is TXUAYOSHSJJIEH-JOBSCEFCSA-N. The full InChI is InChI=1S/C39H49N7O5/c1-22(2)24(5)37(48)45-17-7-9-32(45)31-20-28(21-40-31)26-13-11-25(12-14-26)27-15-16-30-29(19-27)35(44-43-30)42-36(47)33-10-8-18-46(33)38(49)34(23(3)4)41-39(50)51-6/h11-16,19,21-24,32-34H,7-10,17-18,20H2,1-6H3,(H,41,50)(H2,42,43,44,47)/t24-,32-,33-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 695.87 g/mol, XLogP of 6.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58287785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).