2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid

C85H140N18O45 — CID 59981282

IUPAC2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
SMILESC[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N(CCN(CO)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C85H140N18O45/c1-54(89-81(140)56(91-64(108)18-14-60(85(147)148)102(34-26-96(46-73(125)126)47-74(127)128)35-27-97(48-75(129)130)49-76(131)132)10-4-7-20-87-62(106)16-12-58(83(143)144)103(37-29-99(53-104)52-79(137)138)36-28-98(50-77(133)134)51-78(135)136)8-2-5-21-88-80(139)55(90-63(107)17-13-59(84(145)146)101(32-24-94(42-69(117)118)43-70(119)120)33-25-95(44-71(121)122)45-72(123)124)9-3-6-19-86-61(105)15-11-57(82(141)142)100(30-22-92(38-65(109)110)39-66(111)112)31-23-93(40-67(113)114)41-68(115)116/h54-60,104H,2-53H2,1H3,(H,86,105)(H,87,106)(H,88,139)(H,89,140)(H,90,107)(H,91,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,141,142)(H,143,144)(H,145,146)(H,147,148)/t54-,55+,56+,57?,58?,59?,60?/m1/s1
InChIKeyWLYJGNHHASJSTP-VHCYPYRUSA-N
MW2134.14 g/mol
LogP-9.90
Rot. Bonds95

About 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid (PubChem CID 59981282) has the molecular formula C85H140N18O45 and a molecular weight of 2134.14 g/mol. Its IUPAC name is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
PubChem CID59981282
Molecular FormulaC85H140N18O45
Molecular Weight2134.14 g/mol
Exact Mass2132.92
IUPAC Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
SMILESC[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N(CCN(CO)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C85H140N18O45/c1-54(89-81(140)56(91-64(108)18-14-60(85(147)148)102(34-26-96(46-73(125)126)47-74(127)128)35-27-97(48-75(129)130)49-76(131)132)10-4-7-20-87-62(106)16-12-58(83(143)144)103(37-29-99(53-104)52-79(137)138)36-28-98(50-77(133)134)51-78(135)136)8-2-5-21-88-80(139)55(90-63(107)17-13-59(84(145)146)101(32-24-94(42-69(117)118)43-70(119)120)33-25-95(44-71(121)122)45-72(123)124)9-3-6-19-86-61(105)15-11-57(82(141)142)100(30-22-92(38-65(109)110)39-66(111)112)31-23-93(40-67(113)114)41-68(115)116/h54-60,104H,2-53H2,1H3,(H,86,105)(H,87,106)(H,88,139)(H,89,140)(H,90,107)(H,91,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,141,142)(H,143,144)(H,145,146)(H,147,148)/t54-,55+,56+,57?,58?,59?,60?/m1/s1
InChIKeyWLYJGNHHASJSTP-VHCYPYRUSA-N
XLogP-9.90
TPSA942.41 Ų
H-Bond Donors26
H-Bond Acceptors38
Rotatable Bonds95
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002134.14
LogP ≤ 5-9.90
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[(5S)-6-[[(5R)-6-(aminomethylamino)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
CID 59981270
5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
CID 159711018
2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
CID 102163683
CID 58262384
CID 58262384
CID 174027742
CID 174027742
5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid
CID 171783077
(2R)-6-(butanoylamino)-2-(dipropylamino)hexanoic acid
CID 58100811
2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
CID 176827256
4-[[(2S)-2-[[4-[[(2S)-1-(3-carboxypropylamino)-1-oxo-6-[(2-propan-2-yloxyacetyl)amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]-6-[(2-propan-2-yloxyacetyl)amino]hexanoyl]amino]butanoic acid
CID 167304069
18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 89367851
17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid
CID 89367872
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid (CID 59981282) is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid is C[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N(CCN(CO)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?
The InChIKey is WLYJGNHHASJSTP-VHCYPYRUSA-N. The full InChI is InChI=1S/C85H140N18O45/c1-54(89-81(140)56(91-64(108)18-14-60(85(147)148)102(34-26-96(46-73(125)126)47-74(127)128)35-27-97(48-75(129)130)49-76(131)132)10-4-7-20-87-62(106)16-12-58(83(143)144)103(37-29-99(53-104)52-79(137)138)36-28-98(50-77(133)134)51-78(135)136)8-2-5-21-88-80(139)55(90-63(107)17-13-59(84(145)146)101(32-24-94(42-69(117)118)43-70(119)120)33-25-95(44-71(121)122)45-72(123)124)9-3-6-19-86-61(105)15-11-57(82(141)142)100(30-22-92(38-65(109)110)39-66(111)112)31-23-93(40-67(113)114)41-68(115)116/h54-60,104H,2-53H2,1H3,(H,86,105)(H,87,106)(H,88,139)(H,89,140)(H,90,107)(H,91,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,141,142)(H,143,144)(H,145,146)(H,147,148)/t54-,55+,56+,57?,58?,59?,60?/m1/s1.
What are the key properties of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid has a molecular weight of 2134.14 g/mol, XLogP of -9.90, 95 rotatable bonds, 26 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59981282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).