(2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide

C20H37N7O4 — CID 10765528

IUPAC(2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide
SMILESCC(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](c1nn[nH]n1)C(C)C
InChIInChI=1S/C20H37N7O4/c1-11(2)9-14(18(29)23-16(12(3)4)17-24-26-27-25-17)22-19(30)15(21-13(5)28)10-31-20(6,7)8/h11-12,14-16H,9-10H2,1-8H3,(H,21,28)(H,22,30)(H,23,29)(H,24,25,26,27)/t14-,15-,16-/m0/s1
InChIKeyAFKPIMCTRFBLEA-JYJNAYRXSA-N
MW439.56 g/mol
LogP0.86
Rot. Bonds11

About (2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide

(2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide (PubChem CID 10765528) has the molecular formula C20H37N7O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide
PubChem CID10765528
Molecular FormulaC20H37N7O4
Molecular Weight439.56 g/mol
Exact Mass439.29
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide
SMILESCC(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](c1nn[nH]n1)C(C)C
InChIInChI=1S/C20H37N7O4/c1-11(2)9-14(18(29)23-16(12(3)4)17-24-26-27-25-17)22-19(30)15(21-13(5)28)10-31-20(6,7)8/h11-12,14-16H,9-10H2,1-8H3,(H,21,28)(H,22,30)(H,23,29)(H,24,25,26,27)/t14-,15-,16-/m0/s1
InChIKeyAFKPIMCTRFBLEA-JYJNAYRXSA-N
XLogP0.86
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide (CID 10765528) is (2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide is CC(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](c1nn[nH]n1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide?
The InChIKey is AFKPIMCTRFBLEA-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H37N7O4/c1-11(2)9-14(18(29)23-16(12(3)4)17-24-26-27-25-17)22-19(30)15(21-13(5)28)10-31-20(6,7)8/h11-12,14-16H,9-10H2,1-8H3,(H,21,28)(H,22,30)(H,23,29)(H,24,25,26,27)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide?
(2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide has a molecular weight of 439.56 g/mol, XLogP of 0.86, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methyl-N-[(1S)-2-methyl-1-(2H-tetrazol-5-yl)propyl]pentanamide is sourced from PubChem (CID 10765528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).