(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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

C59H60N12O8S4 — CID 88968140

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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 88968140) has the molecular formula C59H60N12O8S4 and a molecular weight of 1193.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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: 88968140
• Molecular Formula: C59H60N12O8S4
• Molecular Weight: 1193.47 g/mol
• Exact Mass: 1192.35
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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)Nc1sc(-c2nccs2)nc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccs4)nc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C59H60N12O8S4/c1-34(60)48(72)64-46(58(76)70-28-10-16-42(70)50(74)68-52-44(36-12-6-4-7-13-36)66-56(82-52)54-62-26-32-80-54)38-18-22-40(23-19-38)78-30-31-79-41-24-20-39(21-25-41)47(65-49(73)35(2)61-3)59(77)71-29-11-17-43(71)51(75)69-53-45(37-14-8-5-9-15-37)67-57(83-53)55-63-27-33-81-55/h4-9,12-15,18-27,32-35,42-43,46-47,61H,10-11,16-17,28-31,60H2,1-3H3,(H,64,72)(H,65,73)(H,68,74)(H,69,75)/t34-,35-,42-,43-,46-,47-/m0/s1
• InChIKey: MNPNMFHKHYRMJR-KSQDLVKESA-N
• XLogP: 8.17
• TPSA: 265.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1193.47
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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 88968140) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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)Nc1sc(-c2nccs2)nc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccs4)nc3-c3ccccc3)cc2)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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 MNPNMFHKHYRMJR-KSQDLVKESA-N. The full InChI is InChI=1S/C59H60N12O8S4/c1-34(60)48(72)64-46(58(76)70-28-10-16-42(70)50(74)68-52-44(36-12-6-4-7-13-36)66-56(82-52)54-62-26-32-80-54)38-18-22-40(23-19-38)78-30-31-79-41-24-20-39(21-25-41)47(65-49(73)35(2)61-3)59(77)71-29-11-17-43(71)51(75)69-53-45(37-14-8-5-9-15-37)67-57(83-53)55-63-27-33-81-55/h4-9,12-15,18-27,32-35,42-43,46-47,61H,10-11,16-17,28-31,60H2,1-3H3,(H,64,72)(H,65,73)(H,68,74)(H,69,75)/t34-,35-,42-,43-,46-,47-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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 1193.47 g/mol, XLogP of 8.17, 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-aminopropanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-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 88968140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).