[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen

C21H37N3O5 — CID 156725516

IUPAC[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen
SMILESCCC(C)(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC=O)C(C)C)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C21H31N3O5.3H2/c1-6-21(4,5)20(28)29-12-15-7-9-16(10-8-15)24-17(26)11-22-19(27)18(14(2)3)23-13-25;;;/h7-10,13-14,18H,6,11-12H2,1-5H3,(H,22,27)(H,23,25)(H,24,26);3*1H
InChIKeyRYFRHJWFCJJNMC-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.73
Rot. Bonds11

About [4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen

[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen (PubChem CID 156725516) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is [4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen.

Molecular Properties

Compound Name[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen
PubChem CID156725516
Molecular FormulaC21H37N3O5
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Name[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen
SMILESCCC(C)(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC=O)C(C)C)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C21H31N3O5.3H2/c1-6-21(4,5)20(28)29-12-15-7-9-16(10-8-15)24-17(26)11-22-19(27)18(14(2)3)23-13-25;;;/h7-10,13-14,18H,6,11-12H2,1-5H3,(H,22,27)(H,23,25)(H,24,26);3*1H
InChIKeyRYFRHJWFCJJNMC-UHFFFAOYSA-N
XLogP2.73
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 177226802
CID 177226802
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
[4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate
CID 166778026
ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 171804817
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
[4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 126495797
N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 142383780
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
CID 163384989
CID 163384989
[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 167041985
3-methyl-2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]butanamide
CID 162518867
[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate
CID 170115017

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen?
The IUPAC name of [4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen (CID 156725516) is [4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen.
What is the SMILES notation for [4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen?
The canonical SMILES for [4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen is CCC(C)(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC=O)C(C)C)cc1.[H][H].[H][H].[H][H].
What is the InChIKey of [4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen?
The InChIKey is RYFRHJWFCJJNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5.3H2/c1-6-21(4,5)20(28)29-12-15-7-9-16(10-8-15)24-17(26)11-22-19(27)18(14(2)3)23-13-25;;;/h7-10,13-14,18H,6,11-12H2,1-5H3,(H,22,27)(H,23,25)(H,24,26);3*1H.
What are the key properties of [4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen?
[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen has a molecular weight of 411.54 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen is sourced from PubChem (CID 156725516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).