[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate

C26H38N4O7 — CID 178169109

IUPAC[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
SMILESCCCC(=O)N(C=O)CCCCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC=O)cc1)C(C)C
InChIInChI=1S/C26H38N4O7/c1-4-8-24(35)30(17-31)14-7-5-6-9-22(33)29-25(19(2)3)26(36)27-15-23(34)28-21-12-10-20(11-13-21)16-37-18-32/h10-13,17-19,25H,4-9,14-16H2,1-3H3,(H,27,36)(H,28,34)(H,29,33)
InChIKeyVTICHCCXYABLNR-UHFFFAOYSA-N
MW518.61 g/mol
LogP1.90
Rot. Bonds18

About [4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate

[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate (PubChem CID 178169109) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is [4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate.

Molecular Properties

Compound Name[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
PubChem CID178169109
Molecular FormulaC26H38N4O7
Molecular Weight518.61 g/mol
Exact Mass518.27
IUPAC Name[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
SMILESCCCC(=O)N(C=O)CCCCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC=O)cc1)C(C)C
InChIInChI=1S/C26H38N4O7/c1-4-8-24(35)30(17-31)14-7-5-6-9-22(33)29-25(19(2)3)26(36)27-15-23(34)28-21-12-10-20(11-13-21)16-37-18-32/h10-13,17-19,25H,4-9,14-16H2,1-3H3,(H,27,36)(H,28,34)(H,29,33)
InChIKeyVTICHCCXYABLNR-UHFFFAOYSA-N
XLogP1.90
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate with MolForge

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Related Compounds

[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
[4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 142321726
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
CID 138527297
N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide
CID 178093759
[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate
CID 145415979
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
CID 177226802
CID 177226802
[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
CID 176987623
[4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate
CID 166778026
acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea
CID 145098179

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate?
The IUPAC name of [4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate (CID 178169109) is [4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate.
What is the SMILES notation for [4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate?
The canonical SMILES for [4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate is CCCC(=O)N(C=O)CCCCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC=O)cc1)C(C)C.
What is the InChIKey of [4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate?
The InChIKey is VTICHCCXYABLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O7/c1-4-8-24(35)30(17-31)14-7-5-6-9-22(33)29-25(19(2)3)26(36)27-15-23(34)28-21-12-10-20(11-13-21)16-37-18-32/h10-13,17-19,25H,4-9,14-16H2,1-3H3,(H,27,36)(H,28,34)(H,29,33).
What are the key properties of [4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate?
[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate has a molecular weight of 518.61 g/mol, XLogP of 1.90, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate is sourced from PubChem (CID 178169109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).