(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

C61H101N7O20 — CID 153204600

IUPAC(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
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CCC(=O)C(C)(C)CC(=O)CCc1cnc[nH]1)C(N)=O
InChIInChI=1S/C61H101N7O20/c1-43(69)56(57(62)79)68-58(80)44(21-27-51(73)61(2,3)38-49(72)24-23-46-39-63-42-66-46)17-14-15-29-64-53(75)40-88-36-34-86-32-30-65-54(76)41-87-35-33-85-31-16-19-47(70)25-26-50(60(83)84)67-52(74)28-22-45(59(81)82)37-48(71)18-12-10-8-6-4-5-7-9-11-13-20-55(77)78/h39,42-45,50,56,69H,4-38,40-41H2,1-3H3,(H2,62,79)(H,63,66)(H,64,75)(H,65,76)(H,67,74)(H,68,80)(H,77,78)(H,81,82)(H,83,84)/t43-,44-,45-,50+,56+/m1/s1
InChIKeyWKOOCADTCDGPEG-QZQUMEBESA-N
MW1252.51 g/mol
LogP4.02
Rot. Bonds59

About (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

(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 (PubChem CID 153204600) has the molecular formula C61H101N7O20 and a molecular weight of 1252.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153204600
Molecular FormulaC61H101N7O20
Molecular Weight1252.51 g/mol
Exact Mass1251.71
IUPAC Name(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
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CCC(=O)C(C)(C)CC(=O)CCc1cnc[nH]1)C(N)=O
InChIInChI=1S/C61H101N7O20/c1-43(69)56(57(62)79)68-58(80)44(21-27-51(73)61(2,3)38-49(72)24-23-46-39-63-42-66-46)17-14-15-29-64-53(75)40-88-36-34-86-32-30-65-54(76)41-87-35-33-85-31-16-19-47(70)25-26-50(60(83)84)67-52(74)28-22-45(59(81)82)37-48(71)18-12-10-8-6-4-5-7-9-11-13-20-55(77)78/h39,42-45,50,56,69H,4-38,40-41H2,1-3H3,(H2,62,79)(H,63,66)(H,64,75)(H,65,76)(H,67,74)(H,68,80)(H,77,78)(H,81,82)(H,83,84)/t43-,44-,45-,50+,56+/m1/s1
InChIKeyWKOOCADTCDGPEG-QZQUMEBESA-N
XLogP4.02
TPSA425.50 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds59
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.51
LogP ≤ 54.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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,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
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,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)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid
CID 160861546
(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
(2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
CID 159747739
(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
(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)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen
CID 158032379
(2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid
CID 159117718

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CCC(=O)C(C)(C)CC(=O)CCc1cnc[nH]1)C(N)=O.
What is the InChIKey of (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?
The InChIKey is WKOOCADTCDGPEG-QZQUMEBESA-N. The full InChI is InChI=1S/C61H101N7O20/c1-43(69)56(57(62)79)68-58(80)44(21-27-51(73)61(2,3)38-49(72)24-23-46-39-63-42-66-46)17-14-15-29-64-53(75)40-88-36-34-86-32-30-65-54(76)41-87-35-33-85-31-16-19-47(70)25-26-50(60(83)84)67-52(74)28-22-45(59(81)82)37-48(71)18-12-10-8-6-4-5-7-9-11-13-20-55(77)78/h39,42-45,50,56,69H,4-38,40-41H2,1-3H3,(H2,62,79)(H,63,66)(H,64,75)(H,65,76)(H,67,74)(H,68,80)(H,77,78)(H,81,82)(H,83,84)/t43-,44-,45-,50+,56+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1252.51 g/mol, XLogP of 4.02, 59 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153204600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).