(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C36H41F6N7O18 — CID 163341953

IUPAC(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40F3N7O16.C2HF3O2/c1-14(45)39-19(10-24(46)47)30(56)42-21(12-26(50)51)32(58)44-22(13-27(52)53)33(59)43-20(11-25(48)49)31(57)41-18(4-2-3-7-38)29(55)40-15-5-6-16-17(34(35,36)37)9-28(54)60-23(16)8-15;3-2(4,5)1(6)7/h5-6,8-9,18-22H,2-4,7,10-13,38H2,1H3,(H,39,45)(H,40,55)(H,41,57)(H,42,56)(H,43,59)(H,44,58)(H,46,47)(H,48,49)(H,50,51)(H,52,53);(H,6,7)/t18-,19-,20-,21-,22-;/m0./s1
InChIKeyJKYYEGXSJPEGSE-QXJGFYJDSA-N
MW973.74 g/mol
LogP-1.14
Rot. Bonds23

About (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 163341953) has the molecular formula C36H41F6N7O18 and a molecular weight of 973.74 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID163341953
Molecular FormulaC36H41F6N7O18
Molecular Weight973.74 g/mol
Exact Mass973.24
IUPAC Name(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40F3N7O16.C2HF3O2/c1-14(45)39-19(10-24(46)47)30(56)42-21(12-26(50)51)32(58)44-22(13-27(52)53)33(59)43-20(11-25(48)49)31(57)41-18(4-2-3-7-38)29(55)40-15-5-6-16-17(34(35,36)37)9-28(54)60-23(16)8-15;3-2(4,5)1(6)7/h5-6,8-9,18-22H,2-4,7,10-13,38H2,1H3,(H,39,45)(H,40,55)(H,41,57)(H,42,56)(H,43,59)(H,44,58)(H,46,47)(H,48,49)(H,50,51)(H,52,53);(H,6,7)/t18-,19-,20-,21-,22-;/m0./s1
InChIKeyJKYYEGXSJPEGSE-QXJGFYJDSA-N
XLogP-1.14
TPSA417.33 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.74
LogP ≤ 5-1.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 124929981
[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid
CID 162538425
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid
CID 25108583
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]hexanamide
CID 90663057
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 90663056
(2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide
CID 24753988
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 88863807
(4S)-4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 142016615
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 142146239
(4S)-4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 146968667
5-[[1-[[3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 134692554
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 175734994

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 163341953) is (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JKYYEGXSJPEGSE-QXJGFYJDSA-N. The full InChI is InChI=1S/C34H40F3N7O16.C2HF3O2/c1-14(45)39-19(10-24(46)47)30(56)42-21(12-26(50)51)32(58)44-22(13-27(52)53)33(59)43-20(11-25(48)49)31(57)41-18(4-2-3-7-38)29(55)40-15-5-6-16-17(34(35,36)37)9-28(54)60-23(16)8-15;3-2(4,5)1(6)7/h5-6,8-9,18-22H,2-4,7,10-13,38H2,1H3,(H,39,45)(H,40,55)(H,41,57)(H,42,56)(H,43,59)(H,44,58)(H,46,47)(H,48,49)(H,50,51)(H,52,53);(H,6,7)/t18-,19-,20-,21-,22-;/m0./s1.
What are the key properties of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 973.74 g/mol, XLogP of -1.14, 23 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163341953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).