trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate

C40H54N4O7 — CID 58100886

IUPACtrideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate
SMILES[2H]C([2H])([2H])OC(=O)C[C@H](C(=O)NN(C[C@H](O)[C@@H](CC(=O)[C@@H](NC(=O)OC)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])Cc1ccccc1)C([2H])([2H])c1ccc(-c2ccccn2)cc1)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C40H54N4O7/c1-39(2,3)31(24-35(47)50-7)37(48)43-44(25-28-17-19-29(20-18-28)32-16-12-13-21-41-32)26-34(46)30(22-27-14-10-9-11-15-27)23-33(45)36(40(4,5)6)42-38(49)51-8/h9-21,30-31,34,36,46H,22-26H2,1-8H3,(H,42,49)(H,43,48)/t30-,31-,34+,36-/m1/s1/i1D3,2D3,4D3,5D3,7D3,25D2
InChIKeyKXFORNVIUNEMQL-VPKPYXOHSA-N
MW720.00 g/mol
LogP5.76
Rot. Bonds17

About trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate

trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate (PubChem CID 58100886) has the molecular formula C40H54N4O7 and a molecular weight of 720.00 g/mol. Its IUPAC name is trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate.

Molecular Properties

Compound Nametrideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate
PubChem CID58100886
Molecular FormulaC40H54N4O7
Molecular Weight720.00 g/mol
Exact Mass719.51
IUPAC Nametrideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate
SMILES[2H]C([2H])([2H])OC(=O)C[C@H](C(=O)NN(C[C@H](O)[C@@H](CC(=O)[C@@H](NC(=O)OC)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])Cc1ccccc1)C([2H])([2H])c1ccc(-c2ccccn2)cc1)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C40H54N4O7/c1-39(2,3)31(24-35(47)50-7)37(48)43-44(25-28-17-19-29(20-18-28)32-16-12-13-21-41-32)26-34(46)30(22-27-14-10-9-11-15-27)23-33(45)36(40(4,5)6)42-38(49)51-8/h9-21,30-31,34,36,46H,22-26H2,1-8H3,(H,42,49)(H,43,48)/t30-,31-,34+,36-/m1/s1/i1D3,2D3,4D3,5D3,7D3,25D2
InChIKeyKXFORNVIUNEMQL-VPKPYXOHSA-N
XLogP5.76
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.00
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate with MolForge

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Related Compounds

trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate
CID 58100885
N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide
CID 162074568
N-[(3S,6R,7R)-6-benzyl-8-[[[(2S)-2-tert-butyl-4-oxopentanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-7-hydroxy-2,2-dimethyl-4-oxooctan-3-yl]acetamide;sulfuric acid
CID 162074567
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-4-phenyl-3-[[(2S)-2,4,4,4-tetradeuterio-2-(methoxycarbonylamino)-3,3-bis(trideuteriomethyl)butanoyl]amino]butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25241270
methyl (3S)-3-[[[(2R,3R,6S)-2-(2-aminoacetyl)oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate
CID 158591127
methyl N-[1-[2-[(3S)-2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 56971648
methyl N-[(2S)-1-[2-[(2R,3R)-2-hydroxy-3-[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 90944682
ethanol;methyl N-[1-[2-[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 174814366
methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate
CID 159370776
[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid
CID 143614480
tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 144517102
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 10841739

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate?
The IUPAC name of trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate (CID 58100886) is trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate.
What is the SMILES notation for trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate?
The canonical SMILES for trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate is [2H]C([2H])([2H])OC(=O)C[C@H](C(=O)NN(C[C@H](O)[C@@H](CC(=O)[C@@H](NC(=O)OC)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])Cc1ccccc1)C([2H])([2H])c1ccc(-c2ccccn2)cc1)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate?
The InChIKey is KXFORNVIUNEMQL-VPKPYXOHSA-N. The full InChI is InChI=1S/C40H54N4O7/c1-39(2,3)31(24-35(47)50-7)37(48)43-44(25-28-17-19-29(20-18-28)32-16-12-13-21-41-32)26-34(46)30(22-27-14-10-9-11-15-27)23-33(45)36(40(4,5)6)42-38(49)51-8/h9-21,30-31,34,36,46H,22-26H2,1-8H3,(H,42,49)(H,43,48)/t30-,31-,34+,36-/m1/s1/i1D3,2D3,4D3,5D3,7D3,25D2.
What are the key properties of trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate?
trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate has a molecular weight of 720.00 g/mol, XLogP of 5.76, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[dideuterio-(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-5,5,5-trideuterio-4-methyl-4-(trideuteriomethyl)pentanoate is sourced from PubChem (CID 58100886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).