[3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate

C57H86FN9O8 — CID 170057895

IUPAC[3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate
SMILESC=C/C(=C(\N=C\C)[C@H](C)OC)c1c(CC(C)(C)COC(=O)C2CCCN(C(=O)[C@H](CC)NC(=O)[C@H](C(C)C)N(C)C(=O)C3(F)CCN(C(=O)C#CC(C)(C)N(C)C)CC3)N2)c2cc(N3CCOCC3)ccc2n1CC
InChIInChI=1S/C57H86FN9O8/c1-16-41(48(59-18-3)39(7)73-15)50-43(42-35-40(64-31-33-74-34-32-64)22-23-46(42)66(50)19-4)36-55(8,9)37-75-53(71)45-21-20-28-67(61-45)52(70)44(17-2)60-51(69)49(38(5)6)63(14)54(72)57(58)26-29-65(30-27-57)47(68)24-25-56(10,11)62(12)13/h16,18,22-23,35,38-39,44-45,49,61H,1,17,19-21,26-34,36-37H2,2-15H3,(H,60,69)/b48-41+,59-18+/t39-,44-,45?,49-/m0/s1
InChIKeySBARIEDOQTVLAT-BEIMDVFXSA-N
MW1044.37 g/mol
LogP6.18
Rot. Bonds20

About [3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate

[3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate (PubChem CID 170057895) has the molecular formula C57H86FN9O8 and a molecular weight of 1044.37 g/mol. Its IUPAC name is [3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name[3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate
PubChem CID170057895
Molecular FormulaC57H86FN9O8
Molecular Weight1044.37 g/mol
Exact Mass1043.66
IUPAC Name[3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate
SMILESC=C/C(=C(\N=C\C)[C@H](C)OC)c1c(CC(C)(C)COC(=O)C2CCCN(C(=O)[C@H](CC)NC(=O)[C@H](C(C)C)N(C)C(=O)C3(F)CCN(C(=O)C#CC(C)(C)N(C)C)CC3)N2)c2cc(N3CCOCC3)ccc2n1CC
InChIInChI=1S/C57H86FN9O8/c1-16-41(48(59-18-3)39(7)73-15)50-43(42-35-40(64-31-33-74-34-32-64)22-23-46(42)66(50)19-4)36-55(8,9)37-75-53(71)45-21-20-28-67(61-45)52(70)44(17-2)60-51(69)49(38(5)6)63(14)54(72)57(58)26-29-65(30-27-57)47(68)24-25-56(10,11)62(12)13/h16,18,22-23,35,38-39,44-45,49,61H,1,17,19-21,26-34,36-37H2,2-15H3,(H,60,69)/b48-41+,59-18+/t39-,44-,45?,49-/m0/s1
InChIKeySBARIEDOQTVLAT-BEIMDVFXSA-N
XLogP6.18
TPSA170.59 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.37
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate?
The IUPAC name of [3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate (CID 170057895) is [3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate.
What is the SMILES notation for [3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate?
The canonical SMILES for [3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate is C=C/C(=C(\N=C\C)[C@H](C)OC)c1c(CC(C)(C)COC(=O)C2CCCN(C(=O)[C@H](CC)NC(=O)[C@H](C(C)C)N(C)C(=O)C3(F)CCN(C(=O)C#CC(C)(C)N(C)C)CC3)N2)c2cc(N3CCOCC3)ccc2n1CC.
What is the InChIKey of [3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate?
The InChIKey is SBARIEDOQTVLAT-BEIMDVFXSA-N. The full InChI is InChI=1S/C57H86FN9O8/c1-16-41(48(59-18-3)39(7)73-15)50-43(42-35-40(64-31-33-74-34-32-64)22-23-46(42)66(50)19-4)36-55(8,9)37-75-53(71)45-21-20-28-67(61-45)52(70)44(17-2)60-51(69)49(38(5)6)63(14)54(72)57(58)26-29-65(30-27-57)47(68)24-25-56(10,11)62(12)13/h16,18,22-23,35,38-39,44-45,49,61H,1,17,19-21,26-34,36-37H2,2-15H3,(H,60,69)/b48-41+,59-18+/t39-,44-,45?,49-/m0/s1.
What are the key properties of [3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate?
[3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate has a molecular weight of 1044.37 g/mol, XLogP of 6.18, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] 1-[(2S)-2-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-4-fluoropiperidine-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]butanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 170057895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).