N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide

C37H61N5O11 — CID 159710905

IUPACN-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
SMILESCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCC(C)=O
InChIInChI=1S/C37H61N5O11/c1-27(43)8-7-14-50-16-18-52-25-36(49)41-13-15-51-17-19-53-24-35(48)40-12-6-5-9-29(32(45)11-10-28(2)44)20-34(47)37(3,4)22-33(46)31(38)21-30-23-39-26-42-30/h23,26,29,31H,5-22,24-25,38H2,1-4H3,(H,39,42)(H,40,48)(H,41,49)/t29-,31+/m1/s1
InChIKeyYKFCKZGPEGHRMH-VEEOACQBSA-N
MW751.92 g/mol
LogP1.62
Rot. Bonds34

About N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide

N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide (PubChem CID 159710905) has the molecular formula C37H61N5O11 and a molecular weight of 751.92 g/mol. Its IUPAC name is N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide.

Molecular Properties

Compound NameN-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
PubChem CID159710905
Molecular FormulaC37H61N5O11
Molecular Weight751.92 g/mol
Exact Mass751.44
IUPAC NameN-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
SMILESCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCC(C)=O
InChIInChI=1S/C37H61N5O11/c1-27(43)8-7-14-50-16-18-52-25-36(49)41-13-15-51-17-19-53-24-35(48)40-12-6-5-9-29(32(45)11-10-28(2)44)20-34(47)37(3,4)22-33(46)31(38)21-30-23-39-26-42-30/h23,26,29,31H,5-22,24-25,38H2,1-4H3,(H,39,42)(H,40,48)(H,41,49)/t29-,31+/m1/s1
InChIKeyYKFCKZGPEGHRMH-VEEOACQBSA-N
XLogP1.62
TPSA235.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.92
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide with MolForge

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Related Compounds

(2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide
CID 91444733
N-[2-[2-[2-[[(5R,11S)-11-amino-5-carbamoyl-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethyl]octadecanamide;molecular hydrogen
CID 159082304
N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 159718066
21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid
CID 158801641
(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
21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid
CID 160932539
(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid
CID 158425340
N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid
CID 160779940
(4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid
CID 147953810
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
2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid
CID 159440784
(2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide
CID 91297430

Frequently Asked Questions

What is the IUPAC name of N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide?
The IUPAC name of N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide (CID 159710905) is N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide.
What is the SMILES notation for N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide?
The canonical SMILES for N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide is CC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCC(C)=O.
What is the InChIKey of N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide?
The InChIKey is YKFCKZGPEGHRMH-VEEOACQBSA-N. The full InChI is InChI=1S/C37H61N5O11/c1-27(43)8-7-14-50-16-18-52-25-36(49)41-13-15-51-17-19-53-24-35(48)40-12-6-5-9-29(32(45)11-10-28(2)44)20-34(47)37(3,4)22-33(46)31(38)21-30-23-39-26-42-30/h23,26,29,31H,5-22,24-25,38H2,1-4H3,(H,39,42)(H,40,48)(H,41,49)/t29-,31+/m1/s1.
What are the key properties of N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide?
N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide has a molecular weight of 751.92 g/mol, XLogP of 1.62, 34 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 159710905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).