(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C68H78N12O8S2 — CID 25158526

About (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 25158526) has the molecular formula C68H78N12O8S2 and a molecular weight of 1255.58 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 25158526
• Molecular Formula: C68H78N12O8S2
• Molecular Weight: 1255.58 g/mol
• Exact Mass: 1254.55
• IUPAC Name: (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OCc2ccc(C#CC#Cc3ccc(CO[C@H]4C[C@@H](C(=O)Nc5snnc5-c5ccccc5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C68H78N12O8S2/c1-43(69-3)61(81)71-59(51-25-13-7-14-26-51)67(85)79-39-53(37-55(79)63(83)73-65-57(75-77-89-65)49-21-9-5-10-22-49)87-41-47-33-29-45(30-34-47)19-17-18-20-46-31-35-48(36-32-46)42-88-54-38-56(64(84)74-66-58(76-78-90-66)50-23-11-6-12-24-50)80(40-54)68(86)60(52-27-15-8-16-28-52)72-62(82)44(2)70-4/h5-6,9-12,21-24,29-36,43-44,51-56,59-60,69-70H,7-8,13-16,25-28,37-42H2,1-4H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)/t43-,44-,53-,54-,55-,56-,59-,60-/m0/s1
• InChIKey: UDNWZMRBTMHLQU-JGEIRJKBSA-N
• XLogP: 7.72
• TPSA: 251.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1255.58
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 25158526) is (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OCc2ccc(C#CC#Cc3ccc(CO[C@H]4C[C@@H](C(=O)Nc5snnc5-c5ccccc5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.

What is the InChIKey of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is UDNWZMRBTMHLQU-JGEIRJKBSA-N. The full InChI is InChI=1S/C68H78N12O8S2/c1-43(69-3)61(81)71-59(51-25-13-7-14-26-51)67(85)79-39-53(37-55(79)63(83)73-65-57(75-77-89-65)49-21-9-5-10-22-49)87-41-47-33-29-45(30-34-47)19-17-18-20-46-31-35-48(36-32-46)42-88-54-38-56(64(84)74-66-58(76-78-90-66)50-23-11-6-12-24-50)80(40-54)68(86)60(52-27-15-8-16-28-52)72-62(82)44(2)70-4/h5-6,9-12,21-24,29-36,43-44,51-56,59-60,69-70H,7-8,13-16,25-28,37-42H2,1-4H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)/t43-,44-,53-,54-,55-,56-,59-,60-/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 1255.58 g/mol, XLogP of 7.72, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methoxy]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25158526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).