[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate

C38H46F2N6O6 — CID 50902512

IUPAC[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@H](N)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@@H](N)CC)[nH]c2cc(F)ccc12
InChIInChI=1S/C38H46F2N6O6/c1-5-31(41)37(49)45-17-25(51-19(3)47)13-23(45)15-29-27-9-7-21(39)11-33(27)43-35(29)36-30(28-10-8-22(40)12-34(28)44-36)16-24-14-26(52-20(4)48)18-46(24)38(50)32(42)6-2/h7-12,23-26,31-32,43-44H,5-6,13-18,41-42H2,1-4H3/t23-,24-,25-,26-,31-,32-/m0/s1
InChIKeyIMVYRCFUXMONIS-PQFRROSMSA-N
MW720.82 g/mol
LogP4.22
Rot. Bonds11

About [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate

[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate (PubChem CID 50902512) has the molecular formula C38H46F2N6O6 and a molecular weight of 720.82 g/mol. Its IUPAC name is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate
PubChem CID50902512
Molecular FormulaC38H46F2N6O6
Molecular Weight720.82 g/mol
Exact Mass720.34
IUPAC Name[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@H](N)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@@H](N)CC)[nH]c2cc(F)ccc12
InChIInChI=1S/C38H46F2N6O6/c1-5-31(41)37(49)45-17-25(51-19(3)47)13-23(45)15-29-27-9-7-21(39)11-33(27)43-35(29)36-30(28-10-8-22(40)12-34(28)44-36)16-24-14-26(52-20(4)48)18-46(24)38(50)32(42)6-2/h7-12,23-26,31-32,43-44H,5-6,13-18,41-42H2,1-4H3/t23-,24-,25-,26-,31-,32-/m0/s1
InChIKeyIMVYRCFUXMONIS-PQFRROSMSA-N
XLogP4.22
TPSA176.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.82
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate (CID 50902512) is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate is CC[C@H](N)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@@H](N)CC)[nH]c2cc(F)ccc12.
What is the InChIKey of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate?
The InChIKey is IMVYRCFUXMONIS-PQFRROSMSA-N. The full InChI is InChI=1S/C38H46F2N6O6/c1-5-31(41)37(49)45-17-25(51-19(3)47)13-23(45)15-29-27-9-7-21(39)11-33(27)43-35(29)36-30(28-10-8-22(40)12-34(28)44-36)16-24-14-26(52-20(4)48)18-46(24)38(50)32(42)6-2/h7-12,23-26,31-32,43-44H,5-6,13-18,41-42H2,1-4H3/t23-,24-,25-,26-,31-,32-/m0/s1.
What are the key properties of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate?
[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 720.82 g/mol, XLogP of 4.22, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 50902512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).