(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C32H45N5O5 — CID 134235348

IUPAC(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(C)c1ccc2ccc(/C=C/C(C)(C)C(=O)N(C)[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)O)N3)C(C)C)cc2n1
InChIInChI=1S/C32H45N5O5/c1-19(2)24-14-13-23-12-11-22(18-26(23)34-24)15-16-32(6,7)31(42)36(8)27(20(3)4)28(38)33-21(5)29(39)37-17-9-10-25(35-37)30(40)41/h11-16,18-21,25,27,35H,9-10,17H2,1-8H3,(H,33,38)(H,40,41)/b16-15+/t21-,25-,27-/m0/s1
InChIKeyVLCBYXIKQQCJNI-YFKYTSKNSA-N
MW579.74 g/mol
LogP3.97
Rot. Bonds10

About (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 134235348) has the molecular formula C32H45N5O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID134235348
Molecular FormulaC32H45N5O5
Molecular Weight579.74 g/mol
Exact Mass579.34
IUPAC Name(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(C)c1ccc2ccc(/C=C/C(C)(C)C(=O)N(C)[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)O)N3)C(C)C)cc2n1
InChIInChI=1S/C32H45N5O5/c1-19(2)24-14-13-23-12-11-22(18-26(23)34-24)15-16-32(6,7)31(42)36(8)27(20(3)4)28(38)33-21(5)29(39)37-17-9-10-25(35-37)30(40)41/h11-16,18-21,25,27,35H,9-10,17H2,1-8H3,(H,33,38)(H,40,41)/b16-15+/t21-,25-,27-/m0/s1
InChIKeyVLCBYXIKQQCJNI-YFKYTSKNSA-N
XLogP3.97
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123150615
(3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 134235030
(E)-4-[2-[(1R)-1-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid
CID 163645019
(E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid
CID 134235198
methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate
CID 118175674
(3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123944503
2,2,2-trichloroethyl (3S)-1-[2-[[2-[(E)-2,2-dimethyl-4-[2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134227337
1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine
CID 170591171
tert-butyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoate;[(1R)-1-[7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 160613125
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123780275
[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126629937
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126628800

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 134235348) is (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CC(C)c1ccc2ccc(/C=C/C(C)(C)C(=O)N(C)[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)O)N3)C(C)C)cc2n1.
What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is VLCBYXIKQQCJNI-YFKYTSKNSA-N. The full InChI is InChI=1S/C32H45N5O5/c1-19(2)24-14-13-23-12-11-22(18-26(23)34-24)15-16-32(6,7)31(42)36(8)27(20(3)4)28(38)33-21(5)29(39)37-17-9-10-25(35-37)30(40)41/h11-16,18-21,25,27,35H,9-10,17H2,1-8H3,(H,33,38)(H,40,41)/b16-15+/t21-,25-,27-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 579.74 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-2,2-dimethyl-4-(2-propan-2-ylquinolin-7-yl)but-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 134235348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).