methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C35H41N7O5 — CID 58287771

About methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 58287771) has the molecular formula C35H41N7O5 and a molecular weight of 639.76 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58287771
• Molecular Formula: C35H41N7O5
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.32
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2cc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)C(C)C)C4)cc3)ccc12
• InChI: InChI=1S/C35H41N7O5/c1-20(2)33(44)41-15-5-7-29(41)28-18-25(19-36-28)23-11-9-22(10-12-23)24-13-14-26-27(17-24)39-40-31(26)38-32(43)30-8-6-16-42(30)34(45)21(3)37-35(46)47-4/h9-14,17,19-21,29-30H,5-8,15-16,18H2,1-4H3,(H,37,46)(H2,38,39,40,43)/t21-,29-,30-/m0/s1
• InChIKey: GHRONFGSZYPAMV-NRAUDTLTSA-N
• XLogP: 4.74
• TPSA: 149.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	4.74
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-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 58287771) is methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2cc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)C(C)C)C4)cc3)ccc12.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is GHRONFGSZYPAMV-NRAUDTLTSA-N. The full InChI is InChI=1S/C35H41N7O5/c1-20(2)33(44)41-15-5-7-29(41)28-18-25(19-36-28)23-11-9-22(10-12-23)24-13-14-26-27(17-24)39-40-31(26)38-32(43)30-8-6-16-42(30)34(45)21(3)37-35(46)47-4/h9-14,17,19-21,29-30H,5-8,15-16,18H2,1-4H3,(H,37,46)(H2,38,39,40,43)/t21-,29-,30-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 639.76 g/mol, XLogP of 4.74, 8 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-[[6-[4-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58287771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).