(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid

C47H64N11O9P — CID 5481369

IUPAC(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C38H50N6O5.C9H14N5O4P/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t26-,27+,30-,31-,32-,33+;6-/m01/s1
InChIKeyMYJLHMLVCZMKNX-DSMXMCNUSA-N
MW958.07 g/mol
LogP3.04
Rot. Bonds17

About (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid

(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid (PubChem CID 5481369) has the molecular formula C47H64N11O9P and a molecular weight of 958.07 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid
PubChem CID5481369
Molecular FormulaC47H64N11O9P
Molecular Weight958.07 g/mol
Exact Mass957.46
IUPAC Name(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C38H50N6O5.C9H14N5O4P/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t26-,27+,30-,31-,32-,33+;6-/m01/s1
InChIKeyMYJLHMLVCZMKNX-DSMXMCNUSA-N
XLogP3.04
TPSA303.13 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.07
LogP ≤ 53.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid (CID 5481369) is (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.
What is the InChIKey of (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The InChIKey is MYJLHMLVCZMKNX-DSMXMCNUSA-N. The full InChI is InChI=1S/C38H50N6O5.C9H14N5O4P/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t26-,27+,30-,31-,32-,33+;6-/m01/s1.
What are the key properties of (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid?
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid has a molecular weight of 958.07 g/mol, XLogP of 3.04, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 5481369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).