(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

C17H27F3N4O4 — CID 134825246

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)C(F)(F)F
InChIInChI=1S/C17H27F3N4O4/c1-8(2)12(13(25)17(18,19)20)23-15(27)11-6-5-7-24(11)16(28)10(4)22-14(26)9(3)21/h8-12H,5-7,21H2,1-4H3,(H,22,26)(H,23,27)/t9-,10-,11-,12-/m0/s1
InChIKeyTVRGGHRVSCOKIF-BJDJZHNGSA-N
MW408.42 g/mol
LogP0.10
Rot. Bonds7

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134825246) has the molecular formula C17H27F3N4O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID134825246
Molecular FormulaC17H27F3N4O4
Molecular Weight408.42 g/mol
Exact Mass408.20
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)C(F)(F)F
InChIInChI=1S/C17H27F3N4O4/c1-8(2)12(13(25)17(18,19)20)23-15(27)11-6-5-7-24(11)16(28)10(4)22-14(26)9(3)21/h8-12H,5-7,21H2,1-4H3,(H,22,26)(H,23,27)/t9-,10-,11-,12-/m0/s1
InChIKeyTVRGGHRVSCOKIF-BJDJZHNGSA-N
XLogP0.10
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Melanostatin
CID 92910
Elastins
CID 439221
ZD-8321
CID 9910174
L-valyl-L-proline hexylamide
CID 11623539
L-Alanyl-L-valyl-L-prolyl-L-isoleucinamide
CID 23646361
Acetyl-Pro-Ala-Pro-Ala-trifluoro methane
CID 44353385
Acetyl-Ala-Ala-Pro-Ala-trifluromethane
CID 44353386
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(cyclopropylmethyl)pyrrolidine-2-carboxamide
CID 11151918
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 11417324
{(S)-2-Methyl-1-[(S)-2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid methyl ester
CID 11796530
n-(1-((2-Amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide
CID 3896043
Pareptide
CID 10086055

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 134825246) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is TVRGGHRVSCOKIF-BJDJZHNGSA-N. The full InChI is InChI=1S/C17H27F3N4O4/c1-8(2)12(13(25)17(18,19)20)23-15(27)11-6-5-7-24(11)16(28)10(4)22-14(26)9(3)21/h8-12H,5-7,21H2,1-4H3,(H,22,26)(H,23,27)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134825246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).