(2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid

C67H114N8O23 — CID 160749260

IUPAC(2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid
SMILESCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CCOCCOCC(=O)CCCOCCOCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](CCC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NC(C(=O)O)[C@@H](C)O)C(=O)O
InChIInChI=1S/C36H60N6O14.C31H54N2O9/c1-3-53-15-17-55-21-27(44)8-6-14-54-16-18-56-22-32(47)41-29(35(49)50)10-12-31(46)39-13-5-4-7-25(34(48)42-33(24(2)43)36(51)52)9-11-30(45)28(37)19-26-20-38-23-40-26;1-2-32-27(35)22-19-24(30(39)40)23-25(34)20-21-26(31(41)42)33-28(36)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-29(37)38/h20,23-25,28-29,33,43H,3-19,21-22,37H2,1-2H3,(H,38,40)(H,39,46)(H,41,47)(H,42,48)(H,49,50)(H,51,52);24,26H,2-23H2,1H3,(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t24-,25-,28+,29+,33?;24-,26+/m11/s1
InChIKeyRWPGCMUXFWYMGI-ZGRRVDQDSA-N
MW1399.68 g/mol
LogP4.51
Rot. Bonds64

About (2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid

(2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid (PubChem CID 160749260) has the molecular formula C67H114N8O23 and a molecular weight of 1399.68 g/mol. Its IUPAC name is (2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid.

Molecular Properties

Compound Name(2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid
PubChem CID160749260
Molecular FormulaC67H114N8O23
Molecular Weight1399.68 g/mol
Exact Mass1398.80
IUPAC Name(2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid
SMILESCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CCOCCOCC(=O)CCCOCCOCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](CCC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NC(C(=O)O)[C@@H](C)O)C(=O)O
InChIInChI=1S/C36H60N6O14.C31H54N2O9/c1-3-53-15-17-55-21-27(44)8-6-14-54-16-18-56-22-32(47)41-29(35(49)50)10-12-31(46)39-13-5-4-7-25(34(48)42-33(24(2)43)36(51)52)9-11-30(45)28(37)19-26-20-38-23-40-26;1-2-32-27(35)22-19-24(30(39)40)23-25(34)20-21-26(31(41)42)33-28(36)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-29(37)38/h20,23-25,28-29,33,43H,3-19,21-22,37H2,1-2H3,(H,38,40)(H,39,46)(H,41,47)(H,42,48)(H,49,50)(H,51,52);24,26H,2-23H2,1H3,(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t24-,25-,28+,29+,33?;24-,26+/m11/s1
InChIKeyRWPGCMUXFWYMGI-ZGRRVDQDSA-N
XLogP4.51
TPSA495.06 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds64
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.68
LogP ≤ 54.51
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid with MolForge

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Related Compounds

(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
CID 147024267
(2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
CID 158616976
18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione
CID 157359880
14-[[(1S)-7-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-[[(2R,9S)-9-amino-2-[4-[[2-[2-[2-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-(1H-imidazol-5-yl)-6,6-dimethyl-5,8-dioxodecanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 158686538
(2R)-2-[3-[3-[2-[2-[3-[[2-[2-[[(5S,9R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-9-carboxy-13-[[2-[6-[2-[2-[(8S)-8-carboxy-8-(19-carboxynonadecanoylamino)-5-oxooctoxy]ethoxy]ethoxy]-2-oxohexoxy]acetyl]amino]-6-oxotridecyl]amino]-2-oxoethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 149262342
(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid
CID 160741671
(2R,7S)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-carboxy-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid
CID 159296964
(2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid
CID 158526595
(2R)-2-[3-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R)-5-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 153204600
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,9S,10R)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-9-carbamoyl-10-hydroxy-6-oxoundecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 159098876
(2R)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 146974526
(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane
CID 160840763

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid?
The IUPAC name of (2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid (CID 160749260) is (2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid.
What is the SMILES notation for (2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid?
The canonical SMILES for (2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid is CCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CCOCCOCC(=O)CCCOCCOCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](CCC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NC(C(=O)O)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid?
The InChIKey is RWPGCMUXFWYMGI-ZGRRVDQDSA-N. The full InChI is InChI=1S/C36H60N6O14.C31H54N2O9/c1-3-53-15-17-55-21-27(44)8-6-14-54-16-18-56-22-32(47)41-29(35(49)50)10-12-31(46)39-13-5-4-7-25(34(48)42-33(24(2)43)36(51)52)9-11-30(45)28(37)19-26-20-38-23-40-26;1-2-32-27(35)22-19-24(30(39)40)23-25(34)20-21-26(31(41)42)33-28(36)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-29(37)38/h20,23-25,28-29,33,43H,3-19,21-22,37H2,1-2H3,(H,38,40)(H,39,46)(H,41,47)(H,42,48)(H,49,50)(H,51,52);24,26H,2-23H2,1H3,(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t24-,25-,28+,29+,33?;24-,26+/m11/s1.
What are the key properties of (2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid?
(2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid has a molecular weight of 1399.68 g/mol, XLogP of 4.51, 64 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(5R,9S)-9-amino-5-[[(2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-(ethylamino)-3-oxopropyl]-4-oxooctanedioic acid is sourced from PubChem (CID 160749260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).