(2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid

C53H67N9O12 — CID 89374344

About (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid

(2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 89374344) has the molecular formula C53H67N9O12 and a molecular weight of 1022.17 g/mol. Its IUPAC name is (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 89374344
• Molecular Formula: C53H67N9O12
• Molecular Weight: 1022.17 g/mol
• Exact Mass: 1021.49
• IUPAC Name: (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid
• SMILES: C[C@@H](NC(=O)[C@H](CCC(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)CCN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C53H67N9O12/c1-31(52(72)73)55-48(68)38(57-44(64)24-25-62-45(65)21-22-46(62)66)20-23-47(67)74-42(30-61-29-35-16-9-8-15-34(35)27-41(61)51(71)60-53(2,3)4)39(26-32-12-6-5-7-13-32)58-50(70)40(28-43(54)63)59-49(69)37-19-18-33-14-10-11-17-36(33)56-37/h5-7,10-14,17-19,21-22,31,34-35,38-42H,8-9,15-16,20,23-30H2,1-4H3,(H2,54,63)(H,55,68)(H,57,64)(H,58,70)(H,59,69)(H,60,71)(H,72,73)/t31-,34+,35-,38+,39+,40+,41+,42-/m1/s1
• InChIKey: JVPBDJNRVJHYGV-FCPCDUMOSA-N
• XLogP: 1.81
• TPSA: 305.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.17
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid (CID 89374344) is (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@H](CCC(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)CCN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

The InChIKey is JVPBDJNRVJHYGV-FCPCDUMOSA-N. The full InChI is InChI=1S/C53H67N9O12/c1-31(52(72)73)55-48(68)38(57-44(64)24-25-62-45(65)21-22-46(62)66)20-23-47(67)74-42(30-61-29-35-16-9-8-15-34(35)27-41(61)51(71)60-53(2,3)4)39(26-32-12-6-5-7-13-32)58-50(70)40(28-43(54)63)59-49(69)37-19-18-33-14-10-11-17-36(33)56-37/h5-7,10-14,17-19,21-22,31,34-35,38-42H,8-9,15-16,20,23-30H2,1-4H3,(H2,54,63)(H,55,68)(H,57,64)(H,58,70)(H,59,69)(H,60,71)(H,72,73)/t31-,34+,35-,38+,39+,40+,41+,42-/m1/s1.

What are the key properties of (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

(2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 1022.17 g/mol, XLogP of 1.81, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-5-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 89374344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).