[4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate

C26H39N3O6S — CID 142321726

IUPAC[4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate
SMILESCCCSC(C)CC(=O)N(C=O)CCCC(C(=O)NCC(=O)Nc1ccc(COC=O)cc1)C(C)C
InChIInChI=1S/C26H39N3O6S/c1-5-13-36-20(4)14-25(33)29(17-30)12-6-7-23(19(2)3)26(34)27-15-24(32)28-22-10-8-21(9-11-22)16-35-18-31/h8-11,17-20,23H,5-7,12-16H2,1-4H3,(H,27,34)(H,28,32)
InChIKeyYQFDXTFCGDWBFW-UHFFFAOYSA-N
MW521.68 g/mol
LogP3.37
Rot. Bonds18

About [4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate

[4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate (PubChem CID 142321726) has the molecular formula C26H39N3O6S and a molecular weight of 521.68 g/mol. Its IUPAC name is [4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate.

Molecular Properties

Compound Name[4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate
PubChem CID142321726
Molecular FormulaC26H39N3O6S
Molecular Weight521.68 g/mol
Exact Mass521.26
IUPAC Name[4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate
SMILESCCCSC(C)CC(=O)N(C=O)CCCC(C(=O)NCC(=O)Nc1ccc(COC=O)cc1)C(C)C
InChIInChI=1S/C26H39N3O6S/c1-5-13-36-20(4)14-25(33)29(17-30)12-6-7-23(19(2)3)26(34)27-15-24(32)28-22-10-8-21(9-11-22)16-35-18-31/h8-11,17-20,23H,5-7,12-16H2,1-4H3,(H,27,34)(H,28,32)
InChIKeyYQFDXTFCGDWBFW-UHFFFAOYSA-N
XLogP3.37
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate with MolForge

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Related Compounds

[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 178169109
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
[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
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl formate
CID 155030194
[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
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
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
N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide
CID 178093759
CID 177226802
CID 177226802
ethane;1-methoxy-3-methylbutane;[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate;propylurea
CID 144981494
[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen
CID 156725516

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate?
The IUPAC name of [4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate (CID 142321726) is [4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate.
What is the SMILES notation for [4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate?
The canonical SMILES for [4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate is CCCSC(C)CC(=O)N(C=O)CCCC(C(=O)NCC(=O)Nc1ccc(COC=O)cc1)C(C)C.
What is the InChIKey of [4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate?
The InChIKey is YQFDXTFCGDWBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6S/c1-5-13-36-20(4)14-25(33)29(17-30)12-6-7-23(19(2)3)26(34)27-15-24(32)28-22-10-8-21(9-11-22)16-35-18-31/h8-11,17-20,23H,5-7,12-16H2,1-4H3,(H,27,34)(H,28,32).
What are the key properties of [4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate?
[4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate has a molecular weight of 521.68 g/mol, XLogP of 3.37, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[5-[formyl(3-propylsulfanylbutanoyl)amino]-2-propan-2-ylpentanoyl]amino]acetyl]amino]phenyl]methyl formate is sourced from PubChem (CID 142321726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).