(2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

C50H72F2N8O12S — CID 135224213

IUPAC(2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCCC(C)C1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)NC(C(=O)N[C@@H](C)C(=O)NCCC[C@@]2(c3ccccc3)SC(c3cc(F)ccc3F)=NN2C(=O)N(C)OC)C(C)C)C1=O
InChIInChI=1S/C50H72F2N8O12S/c1-8-34(4)38-32-43(63)59(48(38)66)22-17-41(61)53-21-24-70-26-28-72-30-29-71-27-25-69-23-18-42(62)56-44(33(2)3)46(65)55-35(5)45(64)54-20-12-19-50(36-13-10-9-11-14-36)60(49(67)58(6)68-7)57-47(73-50)39-31-37(51)15-16-40(39)52/h9-11,13-16,31,33-35,38,44H,8,12,17-30,32H2,1-7H3,(H,53,61)(H,54,64)(H,55,65)(H,56,62)/t34?,35-,38?,44?,50-/m0/s1
InChIKeyCGANSXULFYQBKK-FSMNHKMNSA-N
MW1047.23 g/mol
LogP4.07
Rot. Bonds32

About (2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

(2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 135224213) has the molecular formula C50H72F2N8O12S and a molecular weight of 1047.23 g/mol. Its IUPAC name is (2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name(2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
PubChem CID135224213
Molecular FormulaC50H72F2N8O12S
Molecular Weight1047.23 g/mol
Exact Mass1046.50
IUPAC Name(2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCCC(C)C1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)NC(C(=O)N[C@@H](C)C(=O)NCCC[C@@]2(c3ccccc3)SC(c3cc(F)ccc3F)=NN2C(=O)N(C)OC)C(C)C)C1=O
InChIInChI=1S/C50H72F2N8O12S/c1-8-34(4)38-32-43(63)59(48(38)66)22-17-41(61)53-21-24-70-26-28-72-30-29-71-27-25-69-23-18-42(62)56-44(33(2)3)46(65)55-35(5)45(64)54-20-12-19-50(36-13-10-9-11-14-36)60(49(67)58(6)68-7)57-47(73-50)39-31-37(51)15-16-40(39)52/h9-11,13-16,31,33-35,38,44H,8,12,17-30,32H2,1-7H3,(H,53,61)(H,54,64)(H,55,65)(H,56,62)/t34?,35-,38?,44?,50-/m0/s1
InChIKeyCGANSXULFYQBKK-FSMNHKMNSA-N
XLogP4.07
TPSA235.84 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.23
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide with MolForge

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Related Compounds

(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 162249614
(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 145215947
(2S)-2-[3-[(6-amino-3-oxohexanoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 160693156
(2S)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-[3-(methylideneamino)propyl]-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 139375874
5-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 87391567
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid
CID 170724310
(2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 131972134
tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
CID 175886613
methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate
CID 176613315
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The IUPAC name of (2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (CID 135224213) is (2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.
What is the SMILES notation for (2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The canonical SMILES for (2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is CCC(C)C1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)NC(C(=O)N[C@@H](C)C(=O)NCCC[C@@]2(c3ccccc3)SC(c3cc(F)ccc3F)=NN2C(=O)N(C)OC)C(C)C)C1=O.
What is the InChIKey of (2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The InChIKey is CGANSXULFYQBKK-FSMNHKMNSA-N. The full InChI is InChI=1S/C50H72F2N8O12S/c1-8-34(4)38-32-43(63)59(48(38)66)22-17-41(61)53-21-24-70-26-28-72-30-29-71-27-25-69-23-18-42(62)56-44(33(2)3)46(65)55-35(5)45(64)54-20-12-19-50(36-13-10-9-11-14-36)60(49(67)58(6)68-7)57-47(73-50)39-31-37(51)15-16-40(39)52/h9-11,13-16,31,33-35,38,44H,8,12,17-30,32H2,1-7H3,(H,53,61)(H,54,64)(H,55,65)(H,56,62)/t34?,35-,38?,44?,50-/m0/s1.
What are the key properties of (2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
(2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 1047.23 g/mol, XLogP of 4.07, 32 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 135224213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).