(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C56H58N12O8S2 — CID 25158249

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3snnc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C56H58N12O8S2/c1-35(57-3)49(69)59-47(55(73)67-31-15-21-43(67)51(71)61-53-45(63-65-77-53)37-17-9-7-10-18-37)39-23-27-41(28-24-39)75-33-13-5-6-14-34-76-42-29-25-40(26-30-42)48(60-50(70)36(2)58-4)56(74)68-32-16-22-44(68)52(72)62-54-46(64-66-78-54)38-19-11-8-12-20-38/h7-12,17-20,23-30,35-36,43-44,47-48,57-58H,15-16,21-22,31-34H2,1-4H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)/t35-,36-,43-,44-,47-,48-/m0/s1
InChIKeyAZUGSJVELUVQFE-PRHWEOJCSA-N
MW1091.29 g/mol
LogP4.98
Rot. Bonds20

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 25158249) has the molecular formula C56H58N12O8S2 and a molecular weight of 1091.29 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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID25158249
Molecular FormulaC56H58N12O8S2
Molecular Weight1091.29 g/mol
Exact Mass1090.39
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3snnc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C56H58N12O8S2/c1-35(57-3)49(69)59-47(55(73)67-31-15-21-43(67)51(71)61-53-45(63-65-77-53)37-17-9-7-10-18-37)39-23-27-41(28-24-39)75-33-13-5-6-14-34-76-42-29-25-40(26-30-42)48(60-50(70)36(2)58-4)56(74)68-32-16-22-44(68)52(72)62-54-46(64-66-78-54)38-19-11-8-12-20-38/h7-12,17-20,23-30,35-36,43-44,47-48,57-58H,15-16,21-22,31-34H2,1-4H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)/t35-,36-,43-,44-,47-,48-/m0/s1
InChIKeyAZUGSJVELUVQFE-PRHWEOJCSA-N
XLogP4.98
TPSA251.10 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.29
LogP ≤ 54.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 25158249) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3snnc3-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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is AZUGSJVELUVQFE-PRHWEOJCSA-N. The full InChI is InChI=1S/C56H58N12O8S2/c1-35(57-3)49(69)59-47(55(73)67-31-15-21-43(67)51(71)61-53-45(63-65-77-53)37-17-9-7-10-18-37)39-23-27-41(28-24-39)75-33-13-5-6-14-34-76-42-29-25-40(26-30-42)48(60-50(70)36(2)58-4)56(74)68-32-16-22-44(68)52(72)62-54-46(64-66-78-54)38-19-11-8-12-20-38/h7-12,17-20,23-30,35-36,43-44,47-48,57-58H,15-16,21-22,31-34H2,1-4H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)/t35-,36-,43-,44-,47-,48-/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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 1091.29 g/mol, XLogP of 4.98, 20 rotatable bonds, 6 hydrogen bond donors, and 16 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-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25158249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).