[(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate

C28H40F3N7O4 — CID 137409852

IUPAC[(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate
SMILESCN(C)C1CCN(CCCCn2ccc(NC(=O)c3ccc(NC[C@](C)(N)COC(=O)C(F)(F)F)cc3)nc2=O)CC1
InChIInChI=1S/C28H40F3N7O4/c1-27(32,19-42-25(40)28(29,30)31)18-33-21-8-6-20(7-9-21)24(39)34-23-12-17-38(26(41)35-23)14-5-4-13-37-15-10-22(11-16-37)36(2)3/h6-9,12,17,22,33H,4-5,10-11,13-16,18-19,32H2,1-3H3,(H,34,35,39,41)/t27-/m0/s1
InChIKeyAUJUVSGMCZJADV-MHZLTWQESA-N
MW595.67 g/mol
LogP2.54
Rot. Bonds13

About [(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate

[(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate (PubChem CID 137409852) has the molecular formula C28H40F3N7O4 and a molecular weight of 595.67 g/mol. Its IUPAC name is [(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate
PubChem CID137409852
Molecular FormulaC28H40F3N7O4
Molecular Weight595.67 g/mol
Exact Mass595.31
IUPAC Name[(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate
SMILESCN(C)C1CCN(CCCCn2ccc(NC(=O)c3ccc(NC[C@](C)(N)COC(=O)C(F)(F)F)cc3)nc2=O)CC1
InChIInChI=1S/C28H40F3N7O4/c1-27(32,19-42-25(40)28(29,30)31)18-33-21-8-6-20(7-9-21)24(39)34-23-12-17-38(26(41)35-23)14-5-4-13-37-15-10-22(11-16-37)36(2)3/h6-9,12,17,22,33H,4-5,10-11,13-16,18-19,32H2,1-3H3,(H,34,35,39,41)/t27-/m0/s1
InChIKeyAUJUVSGMCZJADV-MHZLTWQESA-N
XLogP2.54
TPSA134.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate
CID 135987616
US9873709, Example 1-9
CID 145713417
US9873709, Example 2-224
CID 145713430
2-({1-[4-(Dimethylamino)benzoyl]piperidin-4-YL}amino)-6-(trifluoromethyl)-3H-pyrimidin-4-one
CID 135719645
[2-[4-[2-[[4-[Carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
CID 57144702
(2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid
CID 59042637
(2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 66672046
(2S)-2-amino-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 70154523
(2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 70154706
3-Acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 87099796
4-acetamido-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzamide;2,2,2-trifluoroacetate
CID 87332073
[2-[(3S)-4-[2-[[4-[carbamimidoyl(methoxycarbonyl)amino]benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
CID 88124609

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate (CID 137409852) is [(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate is CN(C)C1CCN(CCCCn2ccc(NC(=O)c3ccc(NC[C@](C)(N)COC(=O)C(F)(F)F)cc3)nc2=O)CC1.
What is the InChIKey of [(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate?
The InChIKey is AUJUVSGMCZJADV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H40F3N7O4/c1-27(32,19-42-25(40)28(29,30)31)18-33-21-8-6-20(7-9-21)24(39)34-23-12-17-38(26(41)35-23)14-5-4-13-37-15-10-22(11-16-37)36(2)3/h6-9,12,17,22,33H,4-5,10-11,13-16,18-19,32H2,1-3H3,(H,34,35,39,41)/t27-/m0/s1.
What are the key properties of [(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate?
[(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate has a molecular weight of 595.67 g/mol, XLogP of 2.54, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[4-[[1-[4-[4-(dimethylamino)piperidin-1-yl]butyl]-2-oxopyrimidin-4-yl]carbamoyl]anilino]-2-methylpropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137409852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).