methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C41H51FN4O8 — CID 148585204

About methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 148585204) has the molecular formula C41H51FN4O8 and a molecular weight of 746.88 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 148585204
• Molecular Formula: C41H51FN4O8
• Molecular Weight: 746.88 g/mol
• Exact Mass: 746.37
• IUPAC Name: methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)cc3)c(F)c2c1)C(C)C
• InChI: InChI=1S/C41H51FN4O8/c1-23(2)28(21-35(48)53-5)40(51)45-17-7-9-32(45)34(47)20-25-11-16-31-30(19-25)37(42)38(44-31)26-12-14-27(15-13-26)43-39(50)33-10-8-18-46(33)41(52)29(24(3)4)22-36(49)54-6/h11-16,19,23-24,28-29,32-33,44H,7-10,17-18,20-22H2,1-6H3,(H,43,50)/t28-,29-,32-,33-/m0/s1
• InChIKey: MZOASIGQSZLYSK-IKFSTVPESA-N
• XLogP: 5.68
• TPSA: 155.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.88
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 148585204) is methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)cc3)c(F)c2c1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is MZOASIGQSZLYSK-IKFSTVPESA-N. The full InChI is InChI=1S/C41H51FN4O8/c1-23(2)28(21-35(48)53-5)40(51)45-17-7-9-32(45)34(47)20-25-11-16-31-30(19-25)37(42)38(44-31)26-12-14-27(15-13-26)43-39(50)33-10-8-18-46(33)41(52)29(24(3)4)22-36(49)54-6/h11-16,19,23-24,28-29,32-33,44H,7-10,17-18,20-22H2,1-6H3,(H,43,50)/t28-,29-,32-,33-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 746.88 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 148585204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).