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

C86H142N20O46 — CID 59981270

IUPAC5-[[(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
SMILESNCNC(=O)[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/C86H142N20O46/c87-52-91-81(143)55(94-82(144)56(93-64(111)17-13-60(86(151)152)105(33-25-99(45-73(128)129)46-74(130)131)34-26-100(47-75(132)133)48-76(134)135)9-2-5-19-89-62(109)15-11-58(84(147)148)106(36-28-102(53-107)51-79(140)141)35-27-101(49-77(136)137)50-78(138)139)8-3-6-20-90-80(142)54(92-63(110)16-12-59(85(149)150)104(31-23-97(41-69(120)121)42-70(122)123)32-24-98(43-71(124)125)44-72(126)127)7-1-4-18-88-61(108)14-10-57(83(145)146)103(29-21-95(37-65(112)113)38-66(114)115)30-22-96(39-67(116)117)40-68(118)119/h54-60,107H,1-53,87H2,(H,88,108)(H,89,109)(H,90,142)(H,91,143)(H,92,110)(H,93,111)(H,94,144)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/t54-,55+,56-,57?,58?,59?,60?/m0/s1
InChIKeyCHIRFADKUSTLQZ-GLXJUJNZSA-N
MW2192.18 g/mol
LogP-11.89
Rot. Bonds97

About 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

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 (PubChem CID 59981270) has the molecular formula C86H142N20O46 and a molecular weight of 2192.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID59981270
Molecular FormulaC86H142N20O46
Molecular Weight2192.18 g/mol
Exact Mass2190.94
IUPAC Name5-[[(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
SMILESNCNC(=O)[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/C86H142N20O46/c87-52-91-81(143)55(94-82(144)56(93-64(111)17-13-60(86(151)152)105(33-25-99(45-73(128)129)46-74(130)131)34-26-100(47-75(132)133)48-76(134)135)9-2-5-19-89-62(109)15-11-58(84(147)148)106(36-28-102(53-107)51-79(140)141)35-27-101(49-77(136)137)50-78(138)139)8-3-6-20-90-80(142)54(92-63(110)16-12-59(85(149)150)104(31-23-97(41-69(120)121)42-70(122)123)32-24-98(43-71(124)125)44-72(126)127)7-1-4-18-88-61(108)14-10-57(83(145)146)103(29-21-95(37-65(112)113)38-66(114)115)30-22-96(39-67(116)117)40-68(118)119/h54-60,107H,1-53,87H2,(H,88,108)(H,89,109)(H,90,142)(H,91,143)(H,92,110)(H,93,111)(H,94,144)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/t54-,55+,56-,57?,58?,59?,60?/m0/s1
InChIKeyCHIRFADKUSTLQZ-GLXJUJNZSA-N
XLogP-11.89
TPSA997.53 Ų
H-Bond Donors28
H-Bond Acceptors40
Rotatable Bonds97
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002192.18
LogP ≤ 5-11.89
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1040

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 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 with MolForge

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Related Compounds

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
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
5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid
CID 171783077
2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
CID 102163683
CID 58262384
CID 58262384
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
CID 174027742
CID 174027742
17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid
CID 89367824
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
(2R)-6-(butanoylamino)-2-(dipropylamino)hexanoic acid
CID 58100811
2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid
CID 168510988
2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
CID 176827256

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCNC(=O)[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 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?
The InChIKey is CHIRFADKUSTLQZ-GLXJUJNZSA-N. The full InChI is InChI=1S/C86H142N20O46/c87-52-91-81(143)55(94-82(144)56(93-64(111)17-13-60(86(151)152)105(33-25-99(45-73(128)129)46-74(130)131)34-26-100(47-75(132)133)48-76(134)135)9-2-5-19-89-62(109)15-11-58(84(147)148)106(36-28-102(53-107)51-79(140)141)35-27-101(49-77(136)137)50-78(138)139)8-3-6-20-90-80(142)54(92-63(110)16-12-59(85(149)150)104(31-23-97(41-69(120)121)42-70(122)123)32-24-98(43-71(124)125)44-72(126)127)7-1-4-18-88-61(108)14-10-57(83(145)146)103(29-21-95(37-65(112)113)38-66(114)115)30-22-96(39-67(116)117)40-68(118)119/h54-60,107H,1-53,87H2,(H,88,108)(H,89,109)(H,90,142)(H,91,143)(H,92,110)(H,93,111)(H,94,144)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/t54-,55+,56-,57?,58?,59?,60?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 2192.18 g/mol, XLogP of -11.89, 97 rotatable bonds, 28 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59981270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).