(2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide

C40H50N8O6S4 — CID 166936121

IUPAC(2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CC(c3nccs3)C2)s1)[C@@H]1C[C@@H](OCCCCCCCCO[C@H]2CN[C@H](C(=O)Nc3ccc(C(=O)N4CC(c5nccs5)C4)s3)C2)CN1
InChIInChI=1S/C40H50N8O6S4/c49-35(45-33-9-7-31(57-33)39(51)47-21-25(22-47)37-41-11-15-55-37)29-17-27(19-43-29)53-13-5-3-1-2-4-6-14-54-28-18-30(44-20-28)36(50)46-34-10-8-32(58-34)40(52)48-23-26(24-48)38-42-12-16-56-38/h7-12,15-16,25-30,43-44H,1-6,13-14,17-24H2,(H,45,49)(H,46,50)/t27-,28-,29+,30+/m1/s1
InChIKeyMDQBRDDODPWGKR-XAZDILKDSA-N
MW867.16 g/mol
LogP5.61
Rot. Bonds19

About (2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide

(2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide (PubChem CID 166936121) has the molecular formula C40H50N8O6S4 and a molecular weight of 867.16 g/mol. Its IUPAC name is (2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide
PubChem CID166936121
Molecular FormulaC40H50N8O6S4
Molecular Weight867.16 g/mol
Exact Mass866.27
IUPAC Name(2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CC(c3nccs3)C2)s1)[C@@H]1C[C@@H](OCCCCCCCCO[C@H]2CN[C@H](C(=O)Nc3ccc(C(=O)N4CC(c5nccs5)C4)s3)C2)CN1
InChIInChI=1S/C40H50N8O6S4/c49-35(45-33-9-7-31(57-33)39(51)47-21-25(22-47)37-41-11-15-55-37)29-17-27(19-43-29)53-13-5-3-1-2-4-6-14-54-28-18-30(44-20-28)36(50)46-34-10-8-32(58-34)40(52)48-23-26(24-48)38-42-12-16-56-38/h7-12,15-16,25-30,43-44H,1-6,13-14,17-24H2,(H,45,49)(H,46,50)/t27-,28-,29+,30+/m1/s1
InChIKeyMDQBRDDODPWGKR-XAZDILKDSA-N
XLogP5.61
TPSA167.12 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.16
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698002
(2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide
CID 163527142
N-[5-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
CID 86903169
(2S)-N-[5-[3-[5-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698110
(2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698229
N-[5-[3-(5-chloro-3-pyridinyl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698016
(2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698088
(2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698143
N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 163707672
(2S)-N-[5-[3-[5-[4-[[(2-phenylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698092
(2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 166950754
methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride
CID 169198353

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide (CID 166936121) is (2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(=O)N2CC(c3nccs3)C2)s1)[C@@H]1C[C@@H](OCCCCCCCCO[C@H]2CN[C@H](C(=O)Nc3ccc(C(=O)N4CC(c5nccs5)C4)s3)C2)CN1.
What is the InChIKey of (2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide?
The InChIKey is MDQBRDDODPWGKR-XAZDILKDSA-N. The full InChI is InChI=1S/C40H50N8O6S4/c49-35(45-33-9-7-31(57-33)39(51)47-21-25(22-47)37-41-11-15-55-37)29-17-27(19-43-29)53-13-5-3-1-2-4-6-14-54-28-18-30(44-20-28)36(50)46-34-10-8-32(58-34)40(52)48-23-26(24-48)38-42-12-16-56-38/h7-12,15-16,25-30,43-44H,1-6,13-14,17-24H2,(H,45,49)(H,46,50)/t27-,28-,29+,30+/m1/s1.
What are the key properties of (2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide?
(2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide has a molecular weight of 867.16 g/mol, XLogP of 5.61, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[8-[(3R,5S)-5-[[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]carbamoyl]pyrrolidin-3-yl]oxyoctoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166936121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).