[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate

C48H62F2N6O8 — CID 58097608

IUPAC[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@H](CC(=O)[C@H](C)NC)C(=O)N1C[C@@H](OC(C)=O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)CC)[nH]c2cc(F)ccc12
InChIInChI=1S/C48H62F2N6O8/c1-9-25(4)46(60)54-40(11-3)48(62)56-24-35(64-28(7)58)20-33(56)22-39-37-15-13-31(50)18-42(37)53-45(39)44-38(36-14-12-30(49)17-41(36)52-44)21-32-19-34(63-27(6)57)23-55(32)47(61)29(10-2)16-43(59)26(5)51-8/h12-15,17-18,25-26,29,32-35,40,51-53H,9-11,16,19-24H2,1-8H3,(H,54,60)/t25-,26+,29-,32?,33+,34+,35+,40+/m1/s1
InChIKeyLLLXCCIUIRQXPG-PJZYKZCNSA-N
MW889.05 g/mol
LogP6.28
Rot. Bonds18

About [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate

[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate (PubChem CID 58097608) has the molecular formula C48H62F2N6O8 and a molecular weight of 889.05 g/mol. Its IUPAC name is [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate
PubChem CID58097608
Molecular FormulaC48H62F2N6O8
Molecular Weight889.05 g/mol
Exact Mass888.46
IUPAC Name[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@H](CC(=O)[C@H](C)NC)C(=O)N1C[C@@H](OC(C)=O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)CC)[nH]c2cc(F)ccc12
InChIInChI=1S/C48H62F2N6O8/c1-9-25(4)46(60)54-40(11-3)48(62)56-24-35(64-28(7)58)20-33(56)22-39-37-15-13-31(50)18-42(37)53-45(39)44-38(36-14-12-30(49)17-41(36)52-44)21-32-19-34(63-27(6)57)23-55(32)47(61)29(10-2)16-43(59)26(5)51-8/h12-15,17-18,25-26,29,32-35,40,51-53H,9-11,16,19-24H2,1-8H3,(H,54,60)/t25-,26+,29-,32?,33+,34+,35+,40+/m1/s1
InChIKeyLLLXCCIUIRQXPG-PJZYKZCNSA-N
XLogP6.28
TPSA183.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.05
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate (CID 58097608) is [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate is CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1C[C@@H](OC(C)=O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)CC)[nH]c2cc(F)ccc12.
What is the InChIKey of [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate?
The InChIKey is LLLXCCIUIRQXPG-PJZYKZCNSA-N. The full InChI is InChI=1S/C48H62F2N6O8/c1-9-25(4)46(60)54-40(11-3)48(62)56-24-35(64-28(7)58)20-33(56)22-39-37-15-13-31(50)18-42(37)53-45(39)44-38(36-14-12-30(49)17-41(36)52-44)21-32-19-34(63-27(6)57)23-55(32)47(61)29(10-2)16-43(59)26(5)51-8/h12-15,17-18,25-26,29,32-35,40,51-53H,9-11,16,19-24H2,1-8H3,(H,54,60)/t25-,26+,29-,32?,33+,34+,35+,40+/m1/s1.
What are the key properties of [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate?
[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 889.05 g/mol, XLogP of 6.28, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 58097608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).