4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide

C66H92N14O10S2 — CID 58208767

About 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide

4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide (PubChem CID 58208767) has the molecular formula C66H92N14O10S2 and a molecular weight of 1305.68 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide
• PubChem CID: 58208767
• Molecular Formula: C66H92N14O10S2
• Molecular Weight: 1305.68 g/mol
• Exact Mass: 1304.66
• IUPAC Name: 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide
• SMILES: CCCC(=O)Cc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCN(C(=O)NCCCCNC(=O)N3CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N4CCC[C@H]4C(=O)Nc4sc(CC(=O)CCC)nc4-c4ccccc4)CC3)CC2)s1
• InChI: InChI=1S/C66H92N14O10S2/c1-7-19-47(81)39-51-71-53(43-21-11-9-12-22-43)61(91-51)75-59(85)49-25-17-33-79(49)63(87)55(73-57(83)41(3)67-5)45-27-35-77(36-28-45)65(89)69-31-15-16-32-70-66(90)78-37-29-46(30-38-78)56(74-58(84)42(4)68-6)64(88)80-34-18-26-50(80)60(86)76-62-54(44-23-13-10-14-24-44)72-52(92-62)40-48(82)20-8-2/h9-14,21-24,41-42,45-46,49-50,55-56,67-68H,7-8,15-20,25-40H2,1-6H3,(H,69,89)(H,70,90)(H,73,83)(H,74,84)(H,75,85)(H,76,86)/t41-,42-,49-,50-,55-,56-/m0/s1
• InChIKey: ZADUEEIPRRINLZ-SHRJWWCESA-N
• XLogP: 6.12
• TPSA: 305.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.68
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	8
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 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide?

The IUPAC name of 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide (CID 58208767) is 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide is CCCC(=O)Cc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCN(C(=O)NCCCCNC(=O)N3CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N4CCC[C@H]4C(=O)Nc4sc(CC(=O)CCC)nc4-c4ccccc4)CC3)CC2)s1.

What is the InChIKey of 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide?

The InChIKey is ZADUEEIPRRINLZ-SHRJWWCESA-N. The full InChI is InChI=1S/C66H92N14O10S2/c1-7-19-47(81)39-51-71-53(43-21-11-9-12-22-43)61(91-51)75-59(85)49-25-17-33-79(49)63(87)55(73-57(83)41(3)67-5)45-27-35-77(36-28-45)65(89)69-31-15-16-32-70-66(90)78-37-29-46(30-38-78)56(74-58(84)42(4)68-6)64(88)80-34-18-26-50(80)60(86)76-62-54(44-23-13-10-14-24-44)72-52(92-62)40-48(82)20-8-2/h9-14,21-24,41-42,45-46,49-50,55-56,67-68H,7-8,15-20,25-40H2,1-6H3,(H,69,89)(H,70,90)(H,73,83)(H,74,84)(H,75,85)(H,76,86)/t41-,42-,49-,50-,55-,56-/m0/s1.

What are the key properties of 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide?

4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide has a molecular weight of 1305.68 g/mol, XLogP of 6.12, 29 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide is sourced from PubChem (CID 58208767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).