(2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide

C21H37N7O4 — CID 162407651

IUPAC(2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide
SMILESCCN(CC)C(=O)[C@@H](NC(=O)Cn1cc(CNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C
InChIInChI=1S/C21H37N7O4/c1-8-27(9-2)21(32)19(14(5)6)24-17(30)12-28-11-16(25-26-28)10-22-20(31)18(13(3)4)23-15(7)29/h11,13-14,18-19H,8-10,12H2,1-7H3,(H,22,31)(H,23,29)(H,24,30)/t18-,19-/m0/s1
InChIKeyNOQAXCGFXNLJPU-OALUTQOASA-N
MW451.57 g/mol
LogP0.06
Rot. Bonds12

About (2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide

(2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide (PubChem CID 162407651) has the molecular formula C21H37N7O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide
PubChem CID162407651
Molecular FormulaC21H37N7O4
Molecular Weight451.57 g/mol
Exact Mass451.29
IUPAC Name(2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide
SMILESCCN(CC)C(=O)[C@@H](NC(=O)Cn1cc(CNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C
InChIInChI=1S/C21H37N7O4/c1-8-27(9-2)21(32)19(14(5)6)24-17(30)12-28-11-16(25-26-28)10-22-20(31)18(13(3)4)23-15(7)29/h11,13-14,18-19H,8-10,12H2,1-7H3,(H,22,31)(H,23,29)(H,24,30)/t18-,19-/m0/s1
InChIKeyNOQAXCGFXNLJPU-OALUTQOASA-N
XLogP0.06
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide (CID 162407651) is (2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide is CCN(CC)C(=O)[C@@H](NC(=O)Cn1cc(CNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide?
The InChIKey is NOQAXCGFXNLJPU-OALUTQOASA-N. The full InChI is InChI=1S/C21H37N7O4/c1-8-27(9-2)21(32)19(14(5)6)24-17(30)12-28-11-16(25-26-28)10-22-20(31)18(13(3)4)23-15(7)29/h11,13-14,18-19H,8-10,12H2,1-7H3,(H,22,31)(H,23,29)(H,24,30)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide?
(2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide has a molecular weight of 451.57 g/mol, XLogP of 0.06, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 162407651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).