(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide

C29H39F3N4O6 — CID 169122626

IUPAC(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NC(CC1CCCNC1=O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C29H39F3N4O6/c1-16(2)14-20(35-26(41)23(28(3,4)5)36-27(42)29(30,31)32)25(40)34-19(15-18-12-9-13-33-24(18)39)22(38)21(37)17-10-7-6-8-11-17/h6-8,10-11,16,18-20,23H,9,12-15H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t18?,19?,20-,23+/m0/s1
InChIKeyCLSPYKSMXUESRC-SQKGIWRMSA-N
MW596.65 g/mol
LogP2.46
Rot. Bonds12

About (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide (PubChem CID 169122626) has the molecular formula C29H39F3N4O6 and a molecular weight of 596.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide
PubChem CID169122626
Molecular FormulaC29H39F3N4O6
Molecular Weight596.65 g/mol
Exact Mass596.28
IUPAC Name(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NC(CC1CCCNC1=O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C29H39F3N4O6/c1-16(2)14-20(35-26(41)23(28(3,4)5)36-27(42)29(30,31)32)25(40)34-19(15-18-12-9-13-33-24(18)39)22(38)21(37)17-10-7-6-8-11-17/h6-8,10-11,16,18-20,23H,9,12-15H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t18?,19?,20-,23+/m0/s1
InChIKeyCLSPYKSMXUESRC-SQKGIWRMSA-N
XLogP2.46
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 162515897
N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide
CID 175458093
N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide
CID 169122585
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 169122622
N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 164731015
N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
CID 162479122
N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166684825
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
N'-(1-methylcyclopropyl)-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170393
(2-benzylcyclopentyl) N-[1-[[4-amino-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 175379899
N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide
CID 167141632

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide (CID 169122626) is (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NC(CC1CCCNC1=O)C(=O)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide?
The InChIKey is CLSPYKSMXUESRC-SQKGIWRMSA-N. The full InChI is InChI=1S/C29H39F3N4O6/c1-16(2)14-20(35-26(41)23(28(3,4)5)36-27(42)29(30,31)32)25(40)34-19(15-18-12-9-13-33-24(18)39)22(38)21(37)17-10-7-6-8-11-17/h6-8,10-11,16,18-20,23H,9,12-15H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t18?,19?,20-,23+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide has a molecular weight of 596.65 g/mol, XLogP of 2.46, 12 rotatable bonds, 4 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]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 169122626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).