(2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

C44H60F2N8O8 — CID 46843346

About (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 46843346) has the molecular formula C44H60F2N8O8 and a molecular weight of 867.01 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 46843346
• Molecular Formula: C44H60F2N8O8
• Molecular Weight: 867.01 g/mol
• Exact Mass: 866.45
• IUPAC Name: (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@@H](C)OC)[nH]c2cc(F)ccc12)[C@@H](C)OC
• InChI: InChI=1S/C44H60F2N8O8/c1-21(47-5)41(57)51-37(23(3)61-7)43(59)53-19-29(55)15-27(53)17-33-31-11-9-25(45)13-35(31)49-39(33)40-34(32-12-10-26(46)14-36(32)50-40)18-28-16-30(56)20-54(28)44(60)38(24(4)62-8)52-42(58)22(2)48-6/h9-14,21-24,27-30,37-38,47-50,55-56H,15-20H2,1-8H3,(H,51,57)(H,52,58)/t21-,22-,23+,24+,27-,28-,29-,30-,37-,38-/m0/s1
• InChIKey: WYTGPUKMQODHSM-JQRHRRONSA-N
• XLogP: 1.86
• TPSA: 213.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.01
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 46843346) is (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@@H](C)OC)[nH]c2cc(F)ccc12)[C@@H](C)OC.

What is the InChIKey of (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is WYTGPUKMQODHSM-JQRHRRONSA-N. The full InChI is InChI=1S/C44H60F2N8O8/c1-21(47-5)41(57)51-37(23(3)61-7)43(59)53-19-29(55)15-27(53)17-33-31-11-9-25(45)13-35(31)49-39(33)40-34(32-12-10-26(46)14-36(32)50-40)18-28-16-30(56)20-54(28)44(60)38(24(4)62-8)52-42(58)22(2)48-6/h9-14,21-24,27-30,37-38,47-50,55-56H,15-20H2,1-8H3,(H,51,57)(H,52,58)/t21-,22-,23+,24+,27-,28-,29-,30-,37-,38-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 867.01 g/mol, XLogP of 1.86, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 46843346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).