(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-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C60H60N12O8S3 — CID 58208779

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-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-[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-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 58208779) has the molecular formula C60H60N12O8S3 and a molecular weight of 1173.42 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-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-[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-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58208779
• Molecular Formula: C60H60N12O8S3
• Molecular Weight: 1173.42 g/mol
• Exact Mass: 1172.38
• 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-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(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccs4)nc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C60H60N12O8S3/c1-37(61-3)51(73)64-49(59(77)71-32-15-21-45(71)53(75)67-55-47(39-17-9-7-10-18-39)66-58(82-55)57-63-31-36-81-57)41-23-27-43(28-24-41)79-34-13-5-6-14-35-80-44-29-25-42(26-30-44)50(65-52(74)38(2)62-4)60(78)72-33-16-22-46(72)54(76)68-56-48(69-70-83-56)40-19-11-8-12-20-40/h7-12,17-20,23-31,36-38,45-46,49-50,61-62H,15-16,21-22,32-35H2,1-4H3,(H,64,73)(H,65,74)(H,67,75)(H,68,76)/t37-,38-,45-,46-,49-,50-/m0/s1
• InChIKey: WRQKVZBYZIQXAG-HDROWTLESA-N
• XLogP: 6.71
• TPSA: 251.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1173.42
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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-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-[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-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 58208779) 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-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-[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-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-[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-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(OCC#CC#CCOc2ccc([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-[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-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is WRQKVZBYZIQXAG-HDROWTLESA-N. The full InChI is InChI=1S/C60H60N12O8S3/c1-37(61-3)51(73)64-49(59(77)71-32-15-21-45(71)53(75)67-55-47(39-17-9-7-10-18-39)66-58(82-55)57-63-31-36-81-57)41-23-27-43(28-24-41)79-34-13-5-6-14-35-80-44-29-25-42(26-30-44)50(65-52(74)38(2)62-4)60(78)72-33-16-22-46(72)54(76)68-56-48(69-70-83-56)40-19-11-8-12-20-40/h7-12,17-20,23-31,36-38,45-46,49-50,61-62H,15-16,21-22,32-35H2,1-4H3,(H,64,73)(H,65,74)(H,67,75)(H,68,76)/t37-,38-,45-,46-,49-,50-/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-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-[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-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 1173.42 g/mol, XLogP of 6.71, 21 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-[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-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58208779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).