[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate

C54H85N7O8S — CID 44563990

IUPAC[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate
SMILESCc1c(OC(=O)CCCCCNC(=O)[C@@H](N)C(C)C)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)OC(=O)CCCCCNC(=O)[C@H](N)C(C)C
InChIInChI=1S/C54H85N7O8S/c1-35(2)48(55)52(66)57-29-18-10-14-27-46(62)68-44-26-20-25-41(37(44)5)50(64)59-42(34-70-40-23-12-9-13-24-40)45(69-47(63)28-15-11-19-30-58-53(67)49(56)36(3)4)33-61-32-39-22-17-16-21-38(39)31-43(61)51(65)60-54(6,7)8/h9,12-13,20,23-26,35-36,38-39,42-43,45,48-49H,10-11,14-19,21-22,27-34,55-56H2,1-8H3,(H,57,66)(H,58,67)(H,59,64)(H,60,65)/t38-,39+,42-,43-,45+,48-,49+/m0/s1
InChIKeyZSYXVTPDFZRLCD-LOLPQYHCSA-N
MW992.38 g/mol
LogP6.82
Rot. Bonds27

About [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate

[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate (PubChem CID 44563990) has the molecular formula C54H85N7O8S and a molecular weight of 992.38 g/mol. Its IUPAC name is [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate.

Molecular Properties

Compound Name[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate
PubChem CID44563990
Molecular FormulaC54H85N7O8S
Molecular Weight992.38 g/mol
Exact Mass991.62
IUPAC Name[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate
SMILESCc1c(OC(=O)CCCCCNC(=O)[C@@H](N)C(C)C)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)OC(=O)CCCCCNC(=O)[C@H](N)C(C)C
InChIInChI=1S/C54H85N7O8S/c1-35(2)48(55)52(66)57-29-18-10-14-27-46(62)68-44-26-20-25-41(37(44)5)50(64)59-42(34-70-40-23-12-9-13-24-40)45(69-47(63)28-15-11-19-30-58-53(67)49(56)36(3)4)33-61-32-39-22-17-16-21-38(39)31-43(61)51(65)60-54(6,7)8/h9,12-13,20,23-26,35-36,38-39,42-43,45,48-49H,10-11,14-19,21-22,27-34,55-56H2,1-8H3,(H,57,66)(H,58,67)(H,59,64)(H,60,65)/t38-,39+,42-,43-,45+,48-,49+/m0/s1
InChIKeyZSYXVTPDFZRLCD-LOLPQYHCSA-N
XLogP6.82
TPSA224.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500992.38
LogP ≤ 56.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate?
The IUPAC name of [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate (CID 44563990) is [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate.
What is the SMILES notation for [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate?
The canonical SMILES for [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate is Cc1c(OC(=O)CCCCCNC(=O)[C@@H](N)C(C)C)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)OC(=O)CCCCCNC(=O)[C@H](N)C(C)C.
What is the InChIKey of [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate?
The InChIKey is ZSYXVTPDFZRLCD-LOLPQYHCSA-N. The full InChI is InChI=1S/C54H85N7O8S/c1-35(2)48(55)52(66)57-29-18-10-14-27-46(62)68-44-26-20-25-41(37(44)5)50(64)59-42(34-70-40-23-12-9-13-24-40)45(69-47(63)28-15-11-19-30-58-53(67)49(56)36(3)4)33-61-32-39-22-17-16-21-38(39)31-43(61)51(65)60-54(6,7)8/h9,12-13,20,23-26,35-36,38-39,42-43,45,48-49H,10-11,14-19,21-22,27-34,55-56H2,1-8H3,(H,57,66)(H,58,67)(H,59,64)(H,60,65)/t38-,39+,42-,43-,45+,48-,49+/m0/s1.
What are the key properties of [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate?
[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate has a molecular weight of 992.38 g/mol, XLogP of 6.82, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[6-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate is sourced from PubChem (CID 44563990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).