(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide

C24H34F3N5O6 — CID 168857383

IUPAC(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide
SMILESCNC(=O)C(=O)[C@H](Cc1ccc[nH]c1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C24H34F3N5O6/c1-12(2)10-15(31-21(37)17(23(3,4)5)32-22(38)24(25,26)27)19(35)30-14(16(33)20(36)28-6)11-13-8-7-9-29-18(13)34/h7-9,12,14-15,17H,10-11H2,1-6H3,(H,28,36)(H,29,34)(H,30,35)(H,31,37)(H,32,38)/t14-,15-,17+/m0/s1
InChIKeySCAHLSWYFUIDCU-YQQAZPJKSA-N
MW545.56 g/mol
LogP0.34
Rot. Bonds11

About (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide

(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide (PubChem CID 168857383) has the molecular formula C24H34F3N5O6 and a molecular weight of 545.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide
PubChem CID168857383
Molecular FormulaC24H34F3N5O6
Molecular Weight545.56 g/mol
Exact Mass545.25
IUPAC Name(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide
SMILESCNC(=O)C(=O)[C@H](Cc1ccc[nH]c1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C24H34F3N5O6/c1-12(2)10-15(31-21(37)17(23(3,4)5)32-22(38)24(25,26)27)19(35)30-14(16(33)20(36)28-6)11-13-8-7-9-29-18(13)34/h7-9,12,14-15,17H,10-11H2,1-6H3,(H,28,36)(H,29,34)(H,30,35)(H,31,37)(H,32,38)/t14-,15-,17+/m0/s1
InChIKeySCAHLSWYFUIDCU-YQQAZPJKSA-N
XLogP0.34
TPSA166.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide (CID 168857383) is (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide is CNC(=O)C(=O)[C@H](Cc1ccc[nH]c1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide?
The InChIKey is SCAHLSWYFUIDCU-YQQAZPJKSA-N. The full InChI is InChI=1S/C24H34F3N5O6/c1-12(2)10-15(31-21(37)17(23(3,4)5)32-22(38)24(25,26)27)19(35)30-14(16(33)20(36)28-6)11-13-8-7-9-29-18(13)34/h7-9,12,14-15,17H,10-11H2,1-6H3,(H,28,36)(H,29,34)(H,30,35)(H,31,37)(H,32,38)/t14-,15-,17+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide?
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide has a molecular weight of 545.56 g/mol, XLogP of 0.34, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide is sourced from PubChem (CID 168857383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).