(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid

C23H36F3N5O8 — CID 10554998

IUPAC(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C(=O)O)C(C)C
InChIInChI=1S/C23H36F3N5O8/c1-10(2)15(28-12(4)32)19(36)30-16(22(5,6)21(38)39)20(37)29-13(9-14(33)31(7)8)18(35)27-11(3)17(34)23(24,25)26/h10-11,13,15-16H,9H2,1-8H3,(H,27,35)(H,28,32)(H,29,37)(H,30,36)(H,38,39)/t11?,13-,15-,16+/m0/s1
InChIKeyMANHQLHVXWYMAQ-OGTVBQDBSA-N
MW567.56 g/mol
LogP-0.66
Rot. Bonds13

About (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 10554998) has the molecular formula C23H36F3N5O8 and a molecular weight of 567.56 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID10554998
Molecular FormulaC23H36F3N5O8
Molecular Weight567.56 g/mol
Exact Mass567.25
IUPAC Name(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C(=O)O)C(C)C
InChIInChI=1S/C23H36F3N5O8/c1-10(2)15(28-12(4)32)19(36)30-16(22(5,6)21(38)39)20(37)29-13(9-14(33)31(7)8)18(35)27-11(3)17(34)23(24,25)26/h10-11,13,15-16H,9H2,1-8H3,(H,27,35)(H,28,32)(H,29,37)(H,30,36)(H,38,39)/t11?,13-,15-,16+/m0/s1
InChIKeyMANHQLHVXWYMAQ-OGTVBQDBSA-N
XLogP-0.66
TPSA191.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 5-0.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid (CID 10554998) is (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C(=O)O)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is MANHQLHVXWYMAQ-OGTVBQDBSA-N. The full InChI is InChI=1S/C23H36F3N5O8/c1-10(2)15(28-12(4)32)19(36)30-16(22(5,6)21(38)39)20(37)29-13(9-14(33)31(7)8)18(35)27-11(3)17(34)23(24,25)26/h10-11,13,15-16H,9H2,1-8H3,(H,27,35)(H,28,32)(H,29,37)(H,30,36)(H,38,39)/t11?,13-,15-,16+/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 567.56 g/mol, XLogP of -0.66, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 10554998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).