(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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide

C64H66N12O8S2 — CID 88968087

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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 88968087) has the molecular formula C64H66N12O8S2 and a molecular weight of 1195.44 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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 88968087
• Molecular Formula: C64H66N12O8S2
• Molecular Weight: 1195.44 g/mol
• Exact Mass: 1194.46
• 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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-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)Nc1sc(-c2ccccn2)nc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4ccccn4)nc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C64H66N12O8S2/c1-39(65-3)55(77)69-53(63(81)75-35-15-23-49(75)57(79)73-61-51(41-17-7-5-8-18-41)71-59(85-61)47-21-11-13-33-67-47)43-25-29-45(30-26-43)83-37-38-84-46-31-27-44(28-32-46)54(70-56(78)40(2)66-4)64(82)76-36-16-24-50(76)58(80)74-62-52(42-19-9-6-10-20-42)72-60(86-62)48-22-12-14-34-68-48/h5-14,17-22,25-34,39-40,49-50,53-54,65-66H,15-16,23-24,35-38H2,1-4H3,(H,69,77)(H,70,78)(H,73,79)(H,74,80)/t39-,40-,49-,50-,53-,54-/m0/s1
• InChIKey: GILXRHWGWGAECS-MDBATYHASA-N
• XLogP: 8.31
• TPSA: 251.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1195.44
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (CID 88968087) 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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-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)Nc1sc(-c2ccccn2)nc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4ccccn4)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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is GILXRHWGWGAECS-MDBATYHASA-N. The full InChI is InChI=1S/C64H66N12O8S2/c1-39(65-3)55(77)69-53(63(81)75-35-15-23-49(75)57(79)73-61-51(41-17-7-5-8-18-41)71-59(85-61)47-21-11-13-33-67-47)43-25-29-45(30-26-43)83-37-38-84-46-31-27-44(28-32-46)54(70-56(78)40(2)66-4)64(82)76-36-16-24-50(76)58(80)74-62-52(42-19-9-6-10-20-42)72-60(86-62)48-22-12-14-34-68-48/h5-14,17-22,25-34,39-40,49-50,53-54,65-66H,15-16,23-24,35-38H2,1-4H3,(H,69,77)(H,70,78)(H,73,79)(H,74,80)/t39-,40-,49-,50-,53-,54-/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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-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-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 1195.44 g/mol, XLogP of 8.31, 23 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-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88968087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).