5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C21H33F3N4O7 — CID 10697035

IUPAC5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CCCC(=O)O)C(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C21H33F3N4O7/c1-11(17(33)21(22,23)24)25-18(34)12(10-14(30)28(5)6)26-19(35)16(20(2,3)4)27-13(29)8-7-9-15(31)32/h11-12,16H,7-10H2,1-6H3,(H,25,34)(H,26,35)(H,27,29)(H,31,32)/t11?,12-,16+/m0/s1
InChIKeyLSSZMSBAZDQEGD-OZGRPGILSA-N
MW510.51 g/mol
LogP0.37
Rot. Bonds12

About 5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10697035) has the molecular formula C21H33F3N4O7 and a molecular weight of 510.51 g/mol. Its IUPAC name is 5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID10697035
Molecular FormulaC21H33F3N4O7
Molecular Weight510.51 g/mol
Exact Mass510.23
IUPAC Name5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CCCC(=O)O)C(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C21H33F3N4O7/c1-11(17(33)21(22,23)24)25-18(34)12(10-14(30)28(5)6)26-19(35)16(20(2,3)4)27-13(29)8-7-9-15(31)32/h11-12,16H,7-10H2,1-6H3,(H,25,34)(H,26,35)(H,27,29)(H,31,32)/t11?,12-,16+/m0/s1
InChIKeyLSSZMSBAZDQEGD-OZGRPGILSA-N
XLogP0.37
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10697035) is 5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CCCC(=O)O)C(C)(C)C)C(=O)C(F)(F)F.
What is the InChIKey of 5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is LSSZMSBAZDQEGD-OZGRPGILSA-N. The full InChI is InChI=1S/C21H33F3N4O7/c1-11(17(33)21(22,23)24)25-18(34)12(10-14(30)28(5)6)26-19(35)16(20(2,3)4)27-13(29)8-7-9-15(31)32/h11-12,16H,7-10H2,1-6H3,(H,25,34)(H,26,35)(H,27,29)(H,31,32)/t11?,12-,16+/m0/s1.
What are the key properties of 5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 510.51 g/mol, XLogP of 0.37, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10697035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).