(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C56H60N12O8S3 — CID 88968145

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 88968145) has the molecular formula C56H60N12O8S3 and a molecular weight of 1125.37 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 88968145
• Molecular Formula: C56H60N12O8S3
• Molecular Weight: 1125.37 g/mol
• Exact Mass: 1124.38
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccs4)nc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C56H60N12O8S3/c1-33(57-3)47(69)60-45(55(73)67-28-11-17-41(67)49(71)63-51-43(35-13-7-5-8-14-35)62-54(78-51)53-59-27-32-77-53)37-19-23-39(24-20-37)75-30-31-76-40-25-21-38(22-26-40)46(61-48(70)34(2)58-4)56(74)68-29-12-18-42(68)50(72)64-52-44(65-66-79-52)36-15-9-6-10-16-36/h5-10,13-16,19-27,32-34,41-42,45-46,57-58H,11-12,17-18,28-31H2,1-4H3,(H,60,69)(H,61,70)(H,63,71)(H,64,72)/t33-,34-,41-,42-,45-,46-/m0/s1
• InChIKey: DMBWGPGZBASNBT-SSYAPGSXSA-N
• XLogP: 6.70
• TPSA: 251.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1125.37
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 88968145) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-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-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-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)Nc1snnc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccs4)nc3-c3ccccc3)cc2)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is DMBWGPGZBASNBT-SSYAPGSXSA-N. The full InChI is InChI=1S/C56H60N12O8S3/c1-33(57-3)47(69)60-45(55(73)67-28-11-17-41(67)49(71)63-51-43(35-13-7-5-8-14-35)62-54(78-51)53-59-27-32-77-53)37-19-23-39(24-20-37)75-30-31-76-40-25-21-38(22-26-40)46(61-48(70)34(2)58-4)56(74)68-29-12-18-42(68)50(72)64-52-44(65-66-79-52)36-15-9-6-10-16-36/h5-10,13-16,19-27,32-34,41-42,45-46,57-58H,11-12,17-18,28-31H2,1-4H3,(H,60,69)(H,61,70)(H,63,71)(H,64,72)/t33-,34-,41-,42-,45-,46-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 1125.37 g/mol, XLogP of 6.70, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88968145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).