diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate

C26H40N2O6 — CID 172564963

IUPACdiethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
SMILES[2H]N(C(=O)C(C)(C)c1ccc(C)cc1)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)[C@@H](C)CC
InChIInChI=1S/C26H40N2O6/c1-8-18(5)22(28-25(32)26(6,7)19-13-11-17(4)12-14-19)23(30)27-20(24(31)34-10-3)15-16-21(29)33-9-2/h11-14,18,20,22H,8-10,15-16H2,1-7H3,(H,27,30)(H,28,32)/t18-,20-,22-/m0/s1/i/hD
InChIKeyYGBGRWSMZOWWNE-UDJGMBEKSA-N
MW477.62 g/mol
LogP3.19
Rot. Bonds13

About diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate

diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate (PubChem CID 172564963) has the molecular formula C26H40N2O6 and a molecular weight of 477.62 g/mol. Its IUPAC name is diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
PubChem CID172564963
Molecular FormulaC26H40N2O6
Molecular Weight477.62 g/mol
Exact Mass477.29
IUPAC Namediethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
SMILES[2H]N(C(=O)C(C)(C)c1ccc(C)cc1)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)[C@@H](C)CC
InChIInChI=1S/C26H40N2O6/c1-8-18(5)22(28-25(32)26(6,7)19-13-11-17(4)12-14-19)23(30)27-20(24(31)34-10-3)15-16-21(29)33-9-2/h11-14,18,20,22H,8-10,15-16H2,1-7H3,(H,27,30)(H,28,32)/t18-,20-,22-/m0/s1/i/hD
InChIKeyYGBGRWSMZOWWNE-UDJGMBEKSA-N
XLogP3.19
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate (CID 172564963) is diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate is [2H]N(C(=O)C(C)(C)c1ccc(C)cc1)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)[C@@H](C)CC.
What is the InChIKey of diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate?
The InChIKey is YGBGRWSMZOWWNE-UDJGMBEKSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-8-18(5)22(28-25(32)26(6,7)19-13-11-17(4)12-14-19)23(30)27-20(24(31)34-10-3)15-16-21(29)33-9-2/h11-14,18,20,22H,8-10,15-16H2,1-7H3,(H,27,30)(H,28,32)/t18-,20-,22-/m0/s1/i/hD.
What are the key properties of diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate?
diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate has a molecular weight of 477.62 g/mol, XLogP of 3.19, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate is sourced from PubChem (CID 172564963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).