N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide

C30H47N3O9 — CID 162051218

IUPACN-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide
SMILESCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)NC(CCCCNC(=O)c1ccc(C)cc1)C(N)=O
InChIInChI=1S/C30H47N3O9/c1-23-10-12-25(13-11-23)30(38)32-14-4-3-9-27(29(31)37)33-28(36)22-42-20-18-40-16-6-8-26(35)21-41-19-17-39-15-5-7-24(2)34/h10-13,27H,3-9,14-22H2,1-2H3,(H2,31,37)(H,32,38)(H,33,36)
InChIKeyGIHLFCRTXOJGFH-UHFFFAOYSA-N
MW593.72 g/mol
LogP1.65
Rot. Bonds26

About N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide

N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide (PubChem CID 162051218) has the molecular formula C30H47N3O9 and a molecular weight of 593.72 g/mol. Its IUPAC name is N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide
PubChem CID162051218
Molecular FormulaC30H47N3O9
Molecular Weight593.72 g/mol
Exact Mass593.33
IUPAC NameN-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide
SMILESCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)NC(CCCCNC(=O)c1ccc(C)cc1)C(N)=O
InChIInChI=1S/C30H47N3O9/c1-23-10-12-25(13-11-23)30(38)32-14-4-3-9-27(29(31)37)33-28(36)22-42-20-18-40-16-6-8-26(35)21-41-19-17-39-15-5-7-24(2)34/h10-13,27H,3-9,14-22H2,1-2H3,(H2,31,37)(H,32,38)(H,33,36)
InChIKeyGIHLFCRTXOJGFH-UHFFFAOYSA-N
XLogP1.65
TPSA172.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 159512413
18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid
CID 159721360
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-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 70919918
(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
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
tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate
CID 90455586
4-methyl-N-(4-oxopentyl)benzamide
CID 86117000
18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide
CID 158991814
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
N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-(4-oxo-5-propoxypentoxy)ethoxy]acetamide
CID 158573658
6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid
CID 159510512

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide?
The IUPAC name of N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide (CID 162051218) is N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide.
What is the SMILES notation for N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide?
The canonical SMILES for N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide is CC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)NC(CCCCNC(=O)c1ccc(C)cc1)C(N)=O.
What is the InChIKey of N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide?
The InChIKey is GIHLFCRTXOJGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O9/c1-23-10-12-25(13-11-23)30(38)32-14-4-3-9-27(29(31)37)33-28(36)22-42-20-18-40-16-6-8-26(35)21-41-19-17-39-15-5-7-24(2)34/h10-13,27H,3-9,14-22H2,1-2H3,(H2,31,37)(H,32,38)(H,33,36).
What are the key properties of N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide?
N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide has a molecular weight of 593.72 g/mol, XLogP of 1.65, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide is sourced from PubChem (CID 162051218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).