(E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid

C67H78F5N11O13 — CID 162670868

IUPAC(E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n(COC(=O)[C@@H](NC(=O)/C=C/C(=O)O)C(C)C)c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC
InChIInChI=1S/C67H78F5N11O13/c1-34(2)57(76-55(84)19-20-56(85)86)65(89)96-33-82-54-32-44(70)42(30-49(54)75-62(82)53-12-10-24-81(53)64(88)59(36(4)93-6)78-67(91)95-8)51-18-17-50(83(51)40-27-45(71)60(46(72)28-40)79-25-21-38(22-26-79)37-13-15-39(68)16-14-37)41-29-47-48(31-43(41)69)74-61(73-47)52-11-9-23-80(52)63(87)58(35(3)92-5)77-66(90)94-7/h13-16,19-20,27-32,34-36,38,50-53,57-59H,9-12,17-18,21-26,33H2,1-8H3,(H,73,74)(H,76,84)(H,77,90)(H,78,91)(H,85,86)/b20-19+/t35-,36-,50-,51-,52+,53+,57+,58+,59+/m1/s1
InChIKeyOXZHCICSHYCMJK-RRYMWUTJSA-N
MW1340.41 g/mol
LogP9.20
Rot. Bonds22

About (E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 162670868) has the molecular formula C67H78F5N11O13 and a molecular weight of 1340.41 g/mol. Its IUPAC name is (E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID162670868
Molecular FormulaC67H78F5N11O13
Molecular Weight1340.41 g/mol
Exact Mass1339.57
IUPAC Name(E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n(COC(=O)[C@@H](NC(=O)/C=C/C(=O)O)C(C)C)c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC
InChIInChI=1S/C67H78F5N11O13/c1-34(2)57(76-55(84)19-20-56(85)86)65(89)96-33-82-54-32-44(70)42(30-49(54)75-62(82)53-12-10-24-81(53)64(88)59(36(4)93-6)78-67(91)95-8)51-18-17-50(83(51)40-27-45(71)60(46(72)28-40)79-25-21-38(22-26-79)37-13-15-39(68)16-14-37)41-29-47-48(31-43(41)69)74-61(73-47)52-11-9-23-80(52)63(87)58(35(3)92-5)77-66(90)94-7/h13-16,19-20,27-32,34-36,38,50-53,57-59H,9-12,17-18,21-26,33H2,1-8H3,(H,73,74)(H,76,84)(H,77,90)(H,78,91)(H,85,86)/b20-19+/t35-,36-,50-,51-,52+,53+,57+,58+,59+/m1/s1
InChIKeyOXZHCICSHYCMJK-RRYMWUTJSA-N
XLogP9.20
TPSA281.42 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.41
LogP ≤ 59.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid (CID 162670868) is (E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n(COC(=O)[C@@H](NC(=O)/C=C/C(=O)O)C(C)C)c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC.
What is the InChIKey of (E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is OXZHCICSHYCMJK-RRYMWUTJSA-N. The full InChI is InChI=1S/C67H78F5N11O13/c1-34(2)57(76-55(84)19-20-56(85)86)65(89)96-33-82-54-32-44(70)42(30-49(54)75-62(82)53-12-10-24-81(53)64(88)59(36(4)93-6)78-67(91)95-8)51-18-17-50(83(51)40-27-45(71)60(46(72)28-40)79-25-21-38(22-26-79)37-13-15-39(68)16-14-37)41-29-47-48(31-43(41)69)74-61(73-47)52-11-9-23-80(52)63(87)58(35(3)92-5)77-66(90)94-7/h13-16,19-20,27-32,34-36,38,50-53,57-59H,9-12,17-18,21-26,33H2,1-8H3,(H,73,74)(H,76,84)(H,77,90)(H,78,91)(H,85,86)/b20-19+/t35-,36-,50-,51-,52+,53+,57+,58+,59+/m1/s1.
What are the key properties of (E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 1340.41 g/mol, XLogP of 9.20, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-1-[[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 162670868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).