[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate

C57H77F2N7O12 — CID 58097597

IUPAC[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)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)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C57H77F2N7O12/c1-15-34(21-48(69)30(3)63(13)54(73)77-56(7,8)9)52(71)65-28-39(75-32(5)67)24-37(65)26-43-41-19-17-35(58)22-46(41)60-49(43)50-44(42-20-18-36(59)23-47(42)61-50)27-38-25-40(76-33(6)68)29-66(38)53(72)45(16-2)62-51(70)31(4)64(14)55(74)78-57(10,11)12/h17-20,22-23,30-31,34,37-40,45,60-61H,15-16,21,24-29H2,1-14H3,(H,62,70)/t30-,31-,34+,37?,38-,39-,40-,45-/m0/s1
InChIKeyHZIVIQSTDZLIGT-IRMFDLAJSA-N
MW1090.28 g/mol
LogP8.14
Rot. Bonds18

About [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate

[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate (PubChem CID 58097597) has the molecular formula C57H77F2N7O12 and a molecular weight of 1090.28 g/mol. Its IUPAC name is [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate
PubChem CID58097597
Molecular FormulaC57H77F2N7O12
Molecular Weight1090.28 g/mol
Exact Mass1089.56
IUPAC Name[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)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)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C57H77F2N7O12/c1-15-34(21-48(69)30(3)63(13)54(73)77-56(7,8)9)52(71)65-28-39(75-32(5)67)24-37(65)26-43-41-19-17-35(58)22-46(41)60-49(43)50-44(42-20-18-36(59)23-47(42)61-50)27-38-25-40(76-33(6)68)29-66(38)53(72)45(16-2)62-51(70)31(4)64(14)55(74)78-57(10,11)12/h17-20,22-23,30-31,34,37-40,45,60-61H,15-16,21,24-29H2,1-14H3,(H,62,70)/t30-,31-,34+,37?,38-,39-,40-,45-/m0/s1
InChIKeyHZIVIQSTDZLIGT-IRMFDLAJSA-N
XLogP8.14
TPSA230.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.28
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate (CID 58097597) is [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate is CC[C@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)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)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.
What is the InChIKey of [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate?
The InChIKey is HZIVIQSTDZLIGT-IRMFDLAJSA-N. The full InChI is InChI=1S/C57H77F2N7O12/c1-15-34(21-48(69)30(3)63(13)54(73)77-56(7,8)9)52(71)65-28-39(75-32(5)67)24-37(65)26-43-41-19-17-35(58)22-46(41)60-49(43)50-44(42-20-18-36(59)23-47(42)61-50)27-38-25-40(76-33(6)68)29-66(38)53(72)45(16-2)62-51(70)31(4)64(14)55(74)78-57(10,11)12/h17-20,22-23,30-31,34,37-40,45,60-61H,15-16,21,24-29H2,1-14H3,(H,62,70)/t30-,31-,34+,37?,38-,39-,40-,45-/m0/s1.
What are the key properties of [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate?
[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 1090.28 g/mol, XLogP of 8.14, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 58097597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).