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

C49H64F2N6O9 — CID 88557569

IUPAC[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@H](NC(=O)CC(C)(C)C)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](CC)NC(=O)OC(C)(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C49H64F2N6O9/c1-11-38(52-42(60)23-48(5,6)7)45(61)56-24-32(64-26(3)58)19-30(56)21-36-34-15-13-28(50)17-40(34)53-43(36)44-37(35-16-14-29(51)18-41(35)54-44)22-31-20-33(65-27(4)59)25-57(31)46(62)39(12-2)55-47(63)66-49(8,9)10/h13-18,30-33,38-39,53-54H,11-12,19-25H2,1-10H3,(H,52,60)(H,55,63)/t30-,31-,32-,33-,38-,39-/m0/s1
InChIKeyBKNMFDMZICTNNZ-BHEUZHHVSA-N
MW919.08 g/mol
LogP7.38
Rot. Bonds14

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

[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate (PubChem CID 88557569) has the molecular formula C49H64F2N6O9 and a molecular weight of 919.08 g/mol. Its IUPAC name is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate
PubChem CID88557569
Molecular FormulaC49H64F2N6O9
Molecular Weight919.08 g/mol
Exact Mass918.47
IUPAC Name[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@H](NC(=O)CC(C)(C)C)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](CC)NC(=O)OC(C)(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C49H64F2N6O9/c1-11-38(52-42(60)23-48(5,6)7)45(61)56-24-32(64-26(3)58)19-30(56)21-36-34-15-13-28(50)17-40(34)53-43(36)44-37(35-16-14-29(51)18-41(35)54-44)22-31-20-33(65-27(4)59)25-57(31)46(62)39(12-2)55-47(63)66-49(8,9)10/h13-18,30-33,38-39,53-54H,11-12,19-25H2,1-10H3,(H,52,60)(H,55,63)/t30-,31-,32-,33-,38-,39-/m0/s1
InChIKeyBKNMFDMZICTNNZ-BHEUZHHVSA-N
XLogP7.38
TPSA192.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.08
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]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-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate (CID 88557569) is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate is CC[C@H](NC(=O)CC(C)(C)C)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](CC)NC(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.
What is the InChIKey of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate?
The InChIKey is BKNMFDMZICTNNZ-BHEUZHHVSA-N. The full InChI is InChI=1S/C49H64F2N6O9/c1-11-38(52-42(60)23-48(5,6)7)45(61)56-24-32(64-26(3)58)19-30(56)21-36-34-15-13-28(50)17-40(34)53-43(36)44-37(35-16-14-29(51)18-41(35)54-44)22-31-20-33(65-27(4)59)25-57(31)46(62)39(12-2)55-47(63)66-49(8,9)10/h13-18,30-33,38-39,53-54H,11-12,19-25H2,1-10H3,(H,52,60)(H,55,63)/t30-,31-,32-,33-,38-,39-/m0/s1.
What are the key properties of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate?
[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 919.08 g/mol, XLogP of 7.38, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)butanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 88557569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).