acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene

C51H82ClFN6O13 — CID 145368914

IUPACacetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene
SMILESC=C(C)CC.CC.CC(C)NC(=O)/C=C/c1ccc(Cl)cc1F.CC(N)=O.COC(C)(C)C.NC=O.O=CNCCCC(=O)NC(CCCCNC(=O)CCC(=O)O[C@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C24H33N3O9.C12H13ClFNO.C5H12O.C5H10.C2H5NO.C2H6.CH3NO/c28-16-25-13-6-10-21(30)27-18(23(32)33)9-4-5-14-26-20(29)11-12-22(31)36-19(24(34)35)15-17-7-2-1-3-8-17;1-8(2)15-12(16)6-4-9-3-5-10(13)7-11(9)14;1-5(2,3)6-4;1-4-5(2)3;1-2(3)4;1-2;2-1-3/h1-3,7-8,16,18-19H,4-6,9-15H2,(H,25,28)(H,26,29)(H,27,30)(H,32,33)(H,34,35);3-8H,1-2H3,(H,15,16);1-4H3;2,4H2,1,3H3;1H3,(H2,3,4);1-2H3;1H,(H2,2,3)/b;6-4+;;;;;/t18?,19-;;;;;;/m1....../s1
InChIKeyARTQADZOXFKXBK-LHMYKWFLSA-N
MW1041.70 g/mol
LogP6.43
Rot. Bonds23

About acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene

acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene (PubChem CID 145368914) has the molecular formula C51H82ClFN6O13 and a molecular weight of 1041.70 g/mol. Its IUPAC name is acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene.

Molecular Properties

Compound Nameacetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene
PubChem CID145368914
Molecular FormulaC51H82ClFN6O13
Molecular Weight1041.70 g/mol
Exact Mass1040.56
IUPAC Nameacetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene
SMILESC=C(C)CC.CC.CC(C)NC(=O)/C=C/c1ccc(Cl)cc1F.CC(N)=O.COC(C)(C)C.NC=O.O=CNCCCC(=O)NC(CCCCNC(=O)CCC(=O)O[C@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C24H33N3O9.C12H13ClFNO.C5H12O.C5H10.C2H5NO.C2H6.CH3NO/c28-16-25-13-6-10-21(30)27-18(23(32)33)9-4-5-14-26-20(29)11-12-22(31)36-19(24(34)35)15-17-7-2-1-3-8-17;1-8(2)15-12(16)6-4-9-3-5-10(13)7-11(9)14;1-5(2,3)6-4;1-4-5(2)3;1-2(3)4;1-2;2-1-3/h1-3,7-8,16,18-19H,4-6,9-15H2,(H,25,28)(H,26,29)(H,27,30)(H,32,33)(H,34,35);3-8H,1-2H3,(H,15,16);1-4H3;2,4H2,1,3H3;1H3,(H2,3,4);1-2H3;1H,(H2,2,3)/b;6-4+;;;;;/t18?,19-;;;;;;/m1....../s1
InChIKeyARTQADZOXFKXBK-LHMYKWFLSA-N
XLogP6.43
TPSA312.71 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001041.70
LogP ≤ 56.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene with MolForge

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Related Compounds

(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid
CID 154986985
(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid
CID 155609013
4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide
CID 164532124
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid
CID 70141954
6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 145368921
2-methylprop-2-enyl N-[1-(5-formamidopentylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 168936328
(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid
CID 154986987
(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
CID 67130502
3-(2,4-dichlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2931488
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934

Frequently Asked Questions

What is the IUPAC name of acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene?
The IUPAC name of acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene (CID 145368914) is acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene.
What is the SMILES notation for acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene?
The canonical SMILES for acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene is C=C(C)CC.CC.CC(C)NC(=O)/C=C/c1ccc(Cl)cc1F.CC(N)=O.COC(C)(C)C.NC=O.O=CNCCCC(=O)NC(CCCCNC(=O)CCC(=O)O[C@H](Cc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene?
The InChIKey is ARTQADZOXFKXBK-LHMYKWFLSA-N. The full InChI is InChI=1S/C24H33N3O9.C12H13ClFNO.C5H12O.C5H10.C2H5NO.C2H6.CH3NO/c28-16-25-13-6-10-21(30)27-18(23(32)33)9-4-5-14-26-20(29)11-12-22(31)36-19(24(34)35)15-17-7-2-1-3-8-17;1-8(2)15-12(16)6-4-9-3-5-10(13)7-11(9)14;1-5(2,3)6-4;1-4-5(2)3;1-2(3)4;1-2;2-1-3/h1-3,7-8,16,18-19H,4-6,9-15H2,(H,25,28)(H,26,29)(H,27,30)(H,32,33)(H,34,35);3-8H,1-2H3,(H,15,16);1-4H3;2,4H2,1,3H3;1H3,(H2,3,4);1-2H3;1H,(H2,2,3)/b;6-4+;;;;;/t18?,19-;;;;;;/m1....../s1.
What are the key properties of acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene?
acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene has a molecular weight of 1041.70 g/mol, XLogP of 6.43, 23 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene is sourced from PubChem (CID 145368914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).