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

C42H56F2N8O6 — CID 175859837

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

(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[3-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]indol-1-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 175859837) has the molecular formula C42H56F2N8O6 and a molecular weight of 806.96 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[3-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]indol-1-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[3-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]indol-1-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 175859837
• Molecular Formula: C42H56F2N8O6
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.43
• IUPAC Name: (2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[3-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]indol-1-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CC[C@H](NC(=O)CCNC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2cc3ccc(F)cc3n2C[C@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C42H56F2N8O6/c1-6-33(47-38(55)12-13-45-4)41(57)50-21-29(53)17-27(50)19-32-31-11-10-25(43)15-35(31)48-39(32)37-14-24-8-9-26(44)16-36(24)52(37)20-28-18-30(54)22-51(28)42(58)34(7-2)49-40(56)23(3)46-5/h8-11,14-16,23,27-30,33-34,45-46,48,53-54H,6-7,12-13,17-22H2,1-5H3,(H,47,55)(H,49,56)/t23-,27-,28+,29-,30-,33-,34-/m0/s1
• InChIKey: FHZLVURYCSPYQX-MIUYRMEJSA-N
• XLogP: 2.54
• TPSA: 184.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[3-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]indol-1-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 175859837) is (2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[3-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]indol-1-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[3-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]indol-1-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CC[C@H](NC(=O)CCNC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2cc3ccc(F)cc3n2C[C@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12.

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

The InChIKey is FHZLVURYCSPYQX-MIUYRMEJSA-N. The full InChI is InChI=1S/C42H56F2N8O6/c1-6-33(47-38(55)12-13-45-4)41(57)50-21-29(53)17-27(50)19-32-31-11-10-25(43)15-35(31)48-39(32)37-14-24-8-9-26(44)16-36(24)52(37)20-28-18-30(54)22-51(28)42(58)34(7-2)49-40(56)23(3)46-5/h8-11,14-16,23,27-30,33-34,45-46,48,53-54H,6-7,12-13,17-22H2,1-5H3,(H,47,55)(H,49,56)/t23-,27-,28+,29-,30-,33-,34-/m0/s1.

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

(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[3-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]indol-1-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 806.96 g/mol, XLogP of 2.54, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[3-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]indol-1-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 175859837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).