(2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid

C55H84N6O21 — CID 157201963

IUPAC(2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid
SMILESCCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCC(=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(N)=O)cc1
InChIInChI=1S/C55H84N6O21/c1-2-3-24-57-40-18-14-37(15-19-40)51(70)59-25-8-7-12-44(50(56)69)60-49(68)36-82-32-29-79-27-9-11-41(62)20-21-45(54(75)76)61-48(67)23-17-39(53(73)74)34-43(64)35-81-31-30-80-28-26-58-47(66)22-16-38(52(71)72)33-42(63)10-5-4-6-13-46(65)55(77)78/h14-15,18-19,38-39,44-45,57H,2-13,16-17,20-36H2,1H3,(H2,56,69)(H,58,66)(H,59,70)(H,60,68)(H,61,67)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/t38?,39-,44+,45+/m1/s1
InChIKeyLGKQDNCVTKGAGV-ZFXZVVFISA-N
MW1165.30 g/mol
LogP2.13
Rot. Bonds53

About (2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid

(2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid (PubChem CID 157201963) has the molecular formula C55H84N6O21 and a molecular weight of 1165.30 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid
PubChem CID157201963
Molecular FormulaC55H84N6O21
Molecular Weight1165.30 g/mol
Exact Mass1164.57
IUPAC Name(2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid
SMILESCCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCC(=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(N)=O)cc1
InChIInChI=1S/C55H84N6O21/c1-2-3-24-57-40-18-14-37(15-19-40)51(70)59-25-8-7-12-44(50(56)69)60-49(68)36-82-32-29-79-27-9-11-41(62)20-21-45(54(75)76)61-48(67)23-17-39(53(73)74)34-43(64)35-81-31-30-80-28-26-58-47(66)22-16-38(52(71)72)33-42(63)10-5-4-6-13-46(65)55(77)78/h14-15,18-19,38-39,44-45,57H,2-13,16-17,20-36H2,1H3,(H2,56,69)(H,58,66)(H,59,70)(H,60,68)(H,61,67)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/t38?,39-,44+,45+/m1/s1
InChIKeyLGKQDNCVTKGAGV-ZFXZVVFISA-N
XLogP2.13
TPSA425.92 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds53
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.30
LogP ≤ 52.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid
CID 58427356
N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 159512413
20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 158688967
8-[2-[2-[2-[2-[2-[(5-ethyl-6-oxoheptyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid;N-(5-methyl-6-oxoheptyl)-4-[(4-methyl-5-oxohexanoyl)amino]benzamide
CID 158687943
12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid
CID 158698338
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
18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid
CID 163427736
N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 70919918
2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159324032
5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
CID 90278425
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid
CID 159110742
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid?
The IUPAC name of (2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid (CID 157201963) is (2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid.
What is the SMILES notation for (2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid?
The canonical SMILES for (2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid is CCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCC(=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(N)=O)cc1.
What is the InChIKey of (2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid?
The InChIKey is LGKQDNCVTKGAGV-ZFXZVVFISA-N. The full InChI is InChI=1S/C55H84N6O21/c1-2-3-24-57-40-18-14-37(15-19-40)51(70)59-25-8-7-12-44(50(56)69)60-49(68)36-82-32-29-79-27-9-11-41(62)20-21-45(54(75)76)61-48(67)23-17-39(53(73)74)34-43(64)35-81-31-30-80-28-26-58-47(66)22-16-38(52(71)72)33-42(63)10-5-4-6-13-46(65)55(77)78/h14-15,18-19,38-39,44-45,57H,2-13,16-17,20-36H2,1H3,(H2,56,69)(H,58,66)(H,59,70)(H,60,68)(H,61,67)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/t38?,39-,44+,45+/m1/s1.
What are the key properties of (2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid?
(2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid has a molecular weight of 1165.30 g/mol, XLogP of 2.13, 53 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid is sourced from PubChem (CID 157201963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).