(2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C78H93N17O28 — CID 155588027

IUPAC(2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCc1cc(C(=O)NCCN(CCCN(CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)NCc3ccc(C(=O)N[C@@H](Cc4ccc5ccccc5n4)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nc3)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)c(O)c(=O)n1CC(=O)O
InChIInChI=1S/C78H93N17O28/c1-41-30-48(62(105)72(115)92(41)37-57(96)85-36-45-13-16-53(84-35-45)71(114)87-56(34-47-15-14-46-10-5-6-11-52(46)86-47)70(113)79-19-8-7-12-54(76(119)120)88-78(123)89-55(77(121)122)17-18-58(97)98)66(109)80-20-26-90(27-21-81-67(110)49-31-42(2)93(38-59(99)100)73(116)63(49)106)24-9-25-91(28-22-82-68(111)50-32-43(3)94(39-60(101)102)74(117)64(50)107)29-23-83-69(112)51-33-44(4)95(40-61(103)104)75(118)65(51)108/h5-6,10-11,13-16,30-33,35,54-56,105-108H,7-9,12,17-29,34,36-40H2,1-4H3,(H,79,113)(H,80,109)(H,81,110)(H,82,111)(H,83,112)(H,85,96)(H,87,114)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,119,120)(H,121,122)(H2,88,89,123)/t54-,55-,56-/m0/s1
InChIKeyZIDQJNIDVIZCRD-FISOEBTQSA-N
MW1716.69 g/mol
LogP-2.39
Rot. Bonds47

About (2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 155588027) has the molecular formula C78H93N17O28 and a molecular weight of 1716.69 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID155588027
Molecular FormulaC78H93N17O28
Molecular Weight1716.69 g/mol
Exact Mass1715.64
IUPAC Name(2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCc1cc(C(=O)NCCN(CCCN(CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)NCc3ccc(C(=O)N[C@@H](Cc4ccc5ccccc5n4)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nc3)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)c(O)c(=O)n1CC(=O)O
InChIInChI=1S/C78H93N17O28/c1-41-30-48(62(105)72(115)92(41)37-57(96)85-36-45-13-16-53(84-35-45)71(114)87-56(34-47-15-14-46-10-5-6-11-52(46)86-47)70(113)79-19-8-7-12-54(76(119)120)88-78(123)89-55(77(121)122)17-18-58(97)98)66(109)80-20-26-90(27-21-81-67(110)49-31-42(2)93(38-59(99)100)73(116)63(49)106)24-9-25-91(28-22-82-68(111)50-32-43(3)94(39-60(101)102)74(117)64(50)107)29-23-83-69(112)51-33-44(4)95(40-61(103)104)75(118)65(51)108/h5-6,10-11,13-16,30-33,35,54-56,105-108H,7-9,12,17-29,34,36-40H2,1-4H3,(H,79,113)(H,80,109)(H,81,110)(H,82,111)(H,83,112)(H,85,96)(H,87,114)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,119,120)(H,121,122)(H2,88,89,123)/t54-,55-,56-/m0/s1
InChIKeyZIDQJNIDVIZCRD-FISOEBTQSA-N
XLogP-2.39
TPSA669.81 Ų
H-Bond Donors19
H-Bond Acceptors30
Rotatable Bonds47
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.69
LogP ≤ 5-2.39
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 167387059
(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;thorium
CID 167387058
ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588158
(2S)-2-[[(1S)-5-[[(E)-10-[[(1S)-5-[bis(quinolin-2-ylmethyl)amino]-1-carboxypentyl]amino]-10-oxodec-2-en-3-yl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 70877053
(2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 171346040
2-[[1-carboxy-5-[[2-[[4-[[[3-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208978
[[5-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]technetium(4+)
CID 153278375
2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208958
2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 123263925
(2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid
CID 177320621
2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 176592315
7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid
CID 158463779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 155588027) is (2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is Cc1cc(C(=O)NCCN(CCCN(CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)NCc3ccc(C(=O)N[C@@H](Cc4ccc5ccccc5n4)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nc3)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)c(O)c(=O)n1CC(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is ZIDQJNIDVIZCRD-FISOEBTQSA-N. The full InChI is InChI=1S/C78H93N17O28/c1-41-30-48(62(105)72(115)92(41)37-57(96)85-36-45-13-16-53(84-35-45)71(114)87-56(34-47-15-14-46-10-5-6-11-52(46)86-47)70(113)79-19-8-7-12-54(76(119)120)88-78(123)89-55(77(121)122)17-18-58(97)98)66(109)80-20-26-90(27-21-81-67(110)49-31-42(2)93(38-59(99)100)73(116)63(49)106)24-9-25-91(28-22-82-68(111)50-32-43(3)94(39-60(101)102)74(117)64(50)107)29-23-83-69(112)51-33-44(4)95(40-61(103)104)75(118)65(51)108/h5-6,10-11,13-16,30-33,35,54-56,105-108H,7-9,12,17-29,34,36-40H2,1-4H3,(H,79,113)(H,80,109)(H,81,110)(H,82,111)(H,83,112)(H,85,96)(H,87,114)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,119,120)(H,121,122)(H2,88,89,123)/t54-,55-,56-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1716.69 g/mol, XLogP of -2.39, 47 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155588027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).