2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium

C71H89N10O15S+ — CID 56970396

IUPAC2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCS(=O)(=O)O)CCNC(=O)C(CCCCNC(=O)CCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C71H88N10O15S/c1-81(2,42-22-44-97(94,95)96)43-40-73-66(87)55(33-18-19-39-72-61(82)36-21-41-80-64(85)37-38-65(80)86)74-62(83)34-20-35-63(84)75-56(45-50-23-8-3-9-24-50)67(88)76-57(46-51-25-10-4-11-26-51)68(89)77-58(47-52-27-12-5-13-28-52)69(90)78-59(48-53-29-14-6-15-30-53)70(91)79-60(71(92)93)49-54-31-16-7-17-32-54/h3-17,23-32,37-38,55-60H,18-22,33-36,39-49H2,1-2H3,(H9-,72,73,74,75,76,77,78,79,82,83,84,87,88,89,90,91,92,93,94,95,96)/p+1
InChIKeyCNJYTZKFMOIXQL-UHFFFAOYSA-O
MW1354.61 g/mol
LogP2.83
Rot. Bonds42

About 2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium

2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 56970396) has the molecular formula C71H89N10O15S+ and a molecular weight of 1354.61 g/mol. Its IUPAC name is 2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID56970396
Molecular FormulaC71H89N10O15S+
Molecular Weight1354.61 g/mol
Exact Mass1353.62
IUPAC Name2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCS(=O)(=O)O)CCNC(=O)C(CCCCNC(=O)CCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C71H88N10O15S/c1-81(2,42-22-44-97(94,95)96)43-40-73-66(87)55(33-18-19-39-72-61(82)36-21-41-80-64(85)37-38-65(80)86)74-62(83)34-20-35-63(84)75-56(45-50-23-8-3-9-24-50)67(88)76-57(46-51-25-10-4-11-26-51)68(89)77-58(47-52-27-12-5-13-28-52)69(90)78-59(48-53-29-14-6-15-30-53)70(91)79-60(71(92)93)49-54-31-16-7-17-32-54/h3-17,23-32,37-38,55-60H,18-22,33-36,39-49H2,1-2H3,(H9-,72,73,74,75,76,77,78,79,82,83,84,87,88,89,90,91,92,93,94,95,96)/p+1
InChIKeyCNJYTZKFMOIXQL-UHFFFAOYSA-O
XLogP2.83
TPSA361.85 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.61
LogP ≤ 52.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 153307814
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-(3-oxopropylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]butanamide
CID 170019629
N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide
CID 163845812
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide
CID 170735798
6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid
CID 174308157
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
6-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 172620074

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium (CID 56970396) is 2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CCCS(=O)(=O)O)CCNC(=O)C(CCCCNC(=O)CCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is CNJYTZKFMOIXQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C71H88N10O15S/c1-81(2,42-22-44-97(94,95)96)43-40-73-66(87)55(33-18-19-39-72-61(82)36-21-41-80-64(85)37-38-65(80)86)74-62(83)34-20-35-63(84)75-56(45-50-23-8-3-9-24-50)67(88)76-57(46-51-25-10-4-11-26-51)68(89)77-58(47-52-27-12-5-13-28-52)69(90)78-59(48-53-29-14-6-15-30-53)70(91)79-60(71(92)93)49-54-31-16-7-17-32-54/h3-17,23-32,37-38,55-60H,18-22,33-36,39-49H2,1-2H3,(H9-,72,73,74,75,76,77,78,79,82,83,84,87,88,89,90,91,92,93,94,95,96)/p+1.
What are the key properties of 2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 1354.61 g/mol, XLogP of 2.83, 42 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[[1-[[1-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 56970396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).