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

C36H61N5O10 — CID 159718066

IUPACN-[(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
SMILESCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CCC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCCC(C)=O
InChIInChI=1S/C36H61N5O10/c1-3-8-31(43)11-7-17-48-19-21-50-26-36(47)40-16-18-49-20-22-51-25-35(46)39-15-5-4-10-29(33(44)12-6-9-28(2)42)13-14-34(45)32(37)23-30-24-38-27-41-30/h24,27,29,32H,3-23,25-26,37H2,1-2H3,(H,38,41)(H,39,46)(H,40,47)/t29?,32-/m0/s1
InChIKeyHHJJYIOLEKWADU-VQSVVBPOSA-N
MW723.91 g/mol
LogP2.19
Rot. Bonds35

About 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

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 (PubChem CID 159718066) has the molecular formula C36H61N5O10 and a molecular weight of 723.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID159718066
Molecular FormulaC36H61N5O10
Molecular Weight723.91 g/mol
Exact Mass723.44
IUPAC NameN-[(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
SMILESCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CCC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCCC(C)=O
InChIInChI=1S/C36H61N5O10/c1-3-8-31(43)11-7-17-48-19-21-50-26-36(47)40-16-18-49-20-22-51-25-35(46)39-15-5-4-10-29(33(44)12-6-9-28(2)42)13-14-34(45)32(37)23-30-24-38-27-41-30/h24,27,29,32H,3-23,25-26,37H2,1-2H3,(H,38,41)(H,39,46)(H,40,47)/t29?,32-/m0/s1
InChIKeyHHJJYIOLEKWADU-VQSVVBPOSA-N
XLogP2.19
TPSA218.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.91
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
(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
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
(2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen
CID 159926264
21-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid
CID 158740680
(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,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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CCC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCCC(C)=O.
What is the InChIKey of 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?
The InChIKey is HHJJYIOLEKWADU-VQSVVBPOSA-N. The full InChI is InChI=1S/C36H61N5O10/c1-3-8-31(43)11-7-17-48-19-21-50-26-36(47)40-16-18-49-20-22-51-25-35(46)39-15-5-4-10-29(33(44)12-6-9-28(2)42)13-14-34(45)32(37)23-30-24-38-27-41-30/h24,27,29,32H,3-23,25-26,37H2,1-2H3,(H,38,41)(H,39,46)(H,40,47)/t29?,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 723.91 g/mol, XLogP of 2.19, 35 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159718066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).