[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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

C47H61F2N7O8 — CID 167673626

IUPAC[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
InChIInChI=1S/C47H61F2N7O8/c1-9-28(15-42(59)24(3)50-7)46(61)55-22-33(63-26(5)57)18-31(55)20-37-35-13-11-29(48)16-40(35)52-43(37)44-38(36-14-12-30(49)17-41(36)53-44)21-32-19-34(64-27(6)58)23-56(32)47(62)39(10-2)54-45(60)25(4)51-8/h11-14,16-17,24-25,28,31-34,39,50-53H,9-10,15,18-23H2,1-8H3,(H,54,60)/t24-,25-,28+,31-,32-,33-,34-,39-/m0/s1
InChIKeyOVZRAMIBNUDOAP-ORFKEESXSA-N
MW890.04 g/mol
LogP4.84
Rot. Bonds18

About [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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 167673626) has the molecular formula C47H61F2N7O8 and a molecular weight of 890.04 g/mol. Its IUPAC name is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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 CID167673626
Molecular FormulaC47H61F2N7O8
Molecular Weight890.04 g/mol
Exact Mass889.45
IUPAC Name[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
InChIInChI=1S/C47H61F2N7O8/c1-9-28(15-42(59)24(3)50-7)46(61)55-22-33(63-26(5)57)18-31(55)20-37-35-13-11-29(48)16-40(35)52-43(37)44-38(36-14-12-30(49)17-41(36)53-44)21-32-19-34(64-27(6)58)23-56(32)47(62)39(10-2)54-45(60)25(4)51-8/h11-14,16-17,24-25,28,31-34,39,50-53H,9-10,15,18-23H2,1-8H3,(H,54,60)/t24-,25-,28+,31-,32-,33-,34-,39-/m0/s1
InChIKeyOVZRAMIBNUDOAP-ORFKEESXSA-N
XLogP4.84
TPSA195.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500890.04
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[[(2S)-2-(methylamino)propanoyl]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,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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 167673626) is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12.
What is the InChIKey of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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 OVZRAMIBNUDOAP-ORFKEESXSA-N. The full InChI is InChI=1S/C47H61F2N7O8/c1-9-28(15-42(59)24(3)50-7)46(61)55-22-33(63-26(5)57)18-31(55)20-37-35-13-11-29(48)16-40(35)52-43(37)44-38(36-14-12-30(49)17-41(36)53-44)21-32-19-34(64-27(6)58)23-56(32)47(62)39(10-2)54-45(60)25(4)51-8/h11-14,16-17,24-25,28,31-34,39,50-53H,9-10,15,18-23H2,1-8H3,(H,54,60)/t24-,25-,28+,31-,32-,33-,34-,39-/m0/s1.
What are the key properties of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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 890.04 g/mol, XLogP of 4.84, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]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 167673626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).