8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid

C40H44N6O10S — CID 58427772

IUPAC8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid
SMILESCC(C)CC(CC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)CC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)Cc1ccc2sc(C#N)nc2c1
InChIInChI=1S/C40H44N6O10S/c1-23(2)12-26(17-38(53)56-21-24-6-4-3-5-7-24)39(54)45-29(9-11-36(49)50)33(48)16-27(15-28-20-42-22-43-28)40(55)46-30(18-37(51)52)32(47)14-25-8-10-34-31(13-25)44-35(19-41)57-34/h3-8,10,13,20,22-23,26-27,29-30H,9,11-12,14-18,21H2,1-2H3,(H,42,43)(H,45,54)(H,46,55)(H,49,50)(H,51,52)
InChIKeyXFNFHCMCJMYPOU-UHFFFAOYSA-N
MW800.89 g/mol
LogP3.93
Rot. Bonds23

About 8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid

8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid (PubChem CID 58427772) has the molecular formula C40H44N6O10S and a molecular weight of 800.89 g/mol. Its IUPAC name is 8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid.

Molecular Properties

Compound Name8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid
PubChem CID58427772
Molecular FormulaC40H44N6O10S
Molecular Weight800.89 g/mol
Exact Mass800.28
IUPAC Name8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid
SMILESCC(C)CC(CC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)CC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)Cc1ccc2sc(C#N)nc2c1
InChIInChI=1S/C40H44N6O10S/c1-23(2)12-26(17-38(53)56-21-24-6-4-3-5-7-24)39(54)45-29(9-11-36(49)50)33(48)16-27(15-28-20-42-22-43-28)40(55)46-30(18-37(51)52)32(47)14-25-8-10-34-31(13-25)44-35(19-41)57-34/h3-8,10,13,20,22-23,26-27,29-30H,9,11-12,14-18,21H2,1-2H3,(H,42,43)(H,45,54)(H,46,55)(H,49,50)(H,51,52)
InChIKeyXFNFHCMCJMYPOU-UHFFFAOYSA-N
XLogP3.93
TPSA258.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.89
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid with MolForge

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Related Compounds

(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 56933209
8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid
CID 58427777
5-[[1-[[3-carboxy-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 59248624
benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate
CID 67578851
5-[[1-[[3-carboxy-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 68249934
5-[[1-[[3-carboxy-1-[(2-cyano-1,3-benzothiazol-5-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 68250182
2-[6-[[6-acetamido-2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 76462576
2-[6-[2-[[6-(dimethylamino)-2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]heptanoylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 123275008
4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 130283720
Ac-D-Arg-His(3-Bom)-hLeu-Arg-benzothiazol-2-yl
CID 155449808
Ac-His(3-Bom)-DL-hArg-hLeu-Arg-benzothiazol-2-yl
CID 155449809
2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide
CID 155449825

Frequently Asked Questions

What is the IUPAC name of 8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid?
The IUPAC name of 8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid (CID 58427772) is 8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid.
What is the SMILES notation for 8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid?
The canonical SMILES for 8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid is CC(C)CC(CC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)CC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)Cc1ccc2sc(C#N)nc2c1.
What is the InChIKey of 8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid?
The InChIKey is XFNFHCMCJMYPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O10S/c1-23(2)12-26(17-38(53)56-21-24-6-4-3-5-7-24)39(54)45-29(9-11-36(49)50)33(48)16-27(15-28-20-42-22-43-28)40(55)46-30(18-37(51)52)32(47)14-25-8-10-34-31(13-25)44-35(19-41)57-34/h3-8,10,13,20,22-23,26-27,29-30H,9,11-12,14-18,21H2,1-2H3,(H,42,43)(H,45,54)(H,46,55)(H,49,50)(H,51,52).
What are the key properties of 8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid?
8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid has a molecular weight of 800.89 g/mol, XLogP of 3.93, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-carboxy-4-(2-cyano-1,3-benzothiazol-5-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid is sourced from PubChem (CID 58427772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).