[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate

C20H30N4O5 — CID 171804617

IUPAC[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
SMILESCC(C)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC=O)cc1)C(C)C
InChIInChI=1S/C20H30N4O5/c1-13(2)19(24-18(27)9-21-14(3)4)20(28)22-10-17(26)23-16-7-5-15(6-8-16)11-29-12-25/h5-8,12-14,19,21H,9-11H2,1-4H3,(H,22,28)(H,23,26)(H,24,27)
InChIKeyOXFOFEBSZWOVCP-UHFFFAOYSA-N
MW406.48 g/mol
LogP0.55
Rot. Bonds12

About [4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate

[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate (PubChem CID 171804617) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is [4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate.

Molecular Properties

Compound Name[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
PubChem CID171804617
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
SMILESCC(C)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC=O)cc1)C(C)C
InChIInChI=1S/C20H30N4O5/c1-13(2)19(24-18(27)9-21-14(3)4)20(28)22-10-17(26)23-16-7-5-15(6-8-16)11-29-12-25/h5-8,12-14,19,21H,9-11H2,1-4H3,(H,22,28)(H,23,26)(H,24,27)
InChIKeyOXFOFEBSZWOVCP-UHFFFAOYSA-N
XLogP0.55
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]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
CID 177226802
CID 177226802
5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 171804510
[4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate
CID 166778026
[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
CID 176987623
[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804759
[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
CID 157059657
[4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate
CID 166778025
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl formate
CID 155030194
N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 142383780
3-methyl-2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]butanamide
CID 162518867

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate?
The IUPAC name of [4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate (CID 171804617) is [4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate.
What is the SMILES notation for [4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate?
The canonical SMILES for [4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate is CC(C)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC=O)cc1)C(C)C.
What is the InChIKey of [4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate?
The InChIKey is OXFOFEBSZWOVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-13(2)19(24-18(27)9-21-14(3)4)20(28)22-10-17(26)23-16-7-5-15(6-8-16)11-29-12-25/h5-8,12-14,19,21H,9-11H2,1-4H3,(H,22,28)(H,23,26)(H,24,27).
What are the key properties of [4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate?
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate has a molecular weight of 406.48 g/mol, XLogP of 0.55, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate is sourced from PubChem (CID 171804617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).