(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

C66H110N6O20 — CID 146974526

IUPAC(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
SMILESCC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CCC(=O)C(C)(C)CC(=O)CCc1cnc[nH]1)[C@@H](C)O
InChIInChI=1S/C66H110N6O20/c1-48(73)62(49(2)74)72-63(84)50(26-32-57(78)66(3,4)43-55(77)29-28-52-44-67-47-70-52)22-19-20-34-68-59(80)45-92-41-39-90-37-35-69-60(81)46-91-40-38-89-36-21-24-53(75)30-31-56(65(87)88)71-58(79)33-27-51(64(85)86)42-54(76)23-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-61(82)83/h44,47-48,50-51,56,62,73H,5-43,45-46H2,1-4H3,(H,67,70)(H,68,80)(H,69,81)(H,71,79)(H,72,84)(H,82,83)(H,85,86)(H,87,88)/t48-,50-,51-,56+,62+/m1/s1
InChIKeyANBVUICIRHFZTP-FTUZCPRYSA-N
MW1307.63 g/mol
LogP6.68
Rot. Bonds63

About (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

(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 (PubChem CID 146974526) has the molecular formula C66H110N6O20 and a molecular weight of 1307.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146974526
Molecular FormulaC66H110N6O20
Molecular Weight1307.63 g/mol
Exact Mass1306.78
IUPAC Name(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
SMILESCC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CCC(=O)C(C)(C)CC(=O)CCc1cnc[nH]1)[C@@H](C)O
InChIInChI=1S/C66H110N6O20/c1-48(73)62(49(2)74)72-63(84)50(26-32-57(78)66(3,4)43-55(77)29-28-52-44-67-47-70-52)22-19-20-34-68-59(80)45-92-41-39-90-37-35-69-60(81)46-91-40-38-89-36-21-24-53(75)30-31-56(65(87)88)71-58(79)33-27-51(64(85)86)42-54(76)23-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-61(82)83/h44,47-48,50-51,56,62,73H,5-43,45-46H2,1-4H3,(H,67,70)(H,68,80)(H,69,81)(H,71,79)(H,72,84)(H,82,83)(H,85,86)(H,87,88)/t48-,50-,51-,56+,62+/m1/s1
InChIKeyANBVUICIRHFZTP-FTUZCPRYSA-N
XLogP6.68
TPSA399.48 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds63
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.63
LogP ≤ 56.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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,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
(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
(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
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
(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
(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
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
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;methane
CID 160854702
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 148761724

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CCC(=O)C(C)(C)CC(=O)CCc1cnc[nH]1)[C@@H](C)O.
What is the InChIKey of (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?
The InChIKey is ANBVUICIRHFZTP-FTUZCPRYSA-N. The full InChI is InChI=1S/C66H110N6O20/c1-48(73)62(49(2)74)72-63(84)50(26-32-57(78)66(3,4)43-55(77)29-28-52-44-67-47-70-52)22-19-20-34-68-59(80)45-92-41-39-90-37-35-69-60(81)46-91-40-38-89-36-21-24-53(75)30-31-56(65(87)88)71-58(79)33-27-51(64(85)86)42-54(76)23-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-61(82)83/h44,47-48,50-51,56,62,73H,5-43,45-46H2,1-4H3,(H,67,70)(H,68,80)(H,69,81)(H,71,79)(H,72,84)(H,82,83)(H,85,86)(H,87,88)/t48-,50-,51-,56+,62+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1307.63 g/mol, XLogP of 6.68, 63 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146974526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).