(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C66H68N14O8S2 — CID 58208778

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2nccn2C)nc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccn4C)nc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C66H68N14O8S2/c1-41(67-3)57(81)71-53(65(85)79-35-17-23-49(79)59(83)75-61-51(43-19-11-9-12-20-43)73-63(89-61)55-69-33-37-77(55)5)45-25-29-47(30-26-45)87-39-15-7-8-16-40-88-48-31-27-46(28-32-48)54(72-58(82)42(2)68-4)66(86)80-36-18-24-50(80)60(84)76-62-52(44-21-13-10-14-22-44)74-64(90-62)56-70-34-38-78(56)6/h9-14,19-22,25-34,37-38,41-42,49-50,53-54,67-68H,17-18,23-24,35-36,39-40H2,1-6H3,(H,71,81)(H,72,82)(H,75,83)(H,76,84)/t41-,42-,49-,50-,53-,54-/m0/s1
InChIKeyHXGWCEYUSLVLRG-PKWVMWHESA-N
MW1249.49 g/mol
LogP6.99
Rot. Bonds22

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 58208778) has the molecular formula C66H68N14O8S2 and a molecular weight of 1249.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID58208778
Molecular FormulaC66H68N14O8S2
Molecular Weight1249.49 g/mol
Exact Mass1248.48
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2nccn2C)nc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccn4C)nc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C66H68N14O8S2/c1-41(67-3)57(81)71-53(65(85)79-35-17-23-49(79)59(83)75-61-51(43-19-11-9-12-20-43)73-63(89-61)55-69-33-37-77(55)5)45-25-29-47(30-26-45)87-39-15-7-8-16-40-88-48-31-27-46(28-32-48)54(72-58(82)42(2)68-4)66(86)80-36-18-24-50(80)60(84)76-62-52(44-21-13-10-14-22-44)74-64(90-62)56-70-34-38-78(56)6/h9-14,19-22,25-34,37-38,41-42,49-50,53-54,67-68H,17-18,23-24,35-36,39-40H2,1-6H3,(H,71,81)(H,72,82)(H,75,83)(H,76,84)/t41-,42-,49-,50-,53-,54-/m0/s1
InChIKeyHXGWCEYUSLVLRG-PKWVMWHESA-N
XLogP6.99
TPSA260.96 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001249.49
LogP ≤ 56.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 58208778) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2nccn2C)nc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccn4C)nc3-c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is HXGWCEYUSLVLRG-PKWVMWHESA-N. The full InChI is InChI=1S/C66H68N14O8S2/c1-41(67-3)57(81)71-53(65(85)79-35-17-23-49(79)59(83)75-61-51(43-19-11-9-12-20-43)73-63(89-61)55-69-33-37-77(55)5)45-25-29-47(30-26-45)87-39-15-7-8-16-40-88-48-31-27-46(28-32-48)54(72-58(82)42(2)68-4)66(86)80-36-18-24-50(80)60(84)76-62-52(44-21-13-10-14-22-44)74-64(90-62)56-70-34-38-78(56)6/h9-14,19-22,25-34,37-38,41-42,49-50,53-54,67-68H,17-18,23-24,35-36,39-40H2,1-6H3,(H,71,81)(H,72,82)(H,75,83)(H,76,84)/t41-,42-,49-,50-,53-,54-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 1249.49 g/mol, XLogP of 6.99, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58208778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).