2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

C20H31N5O5 — CID 142937504

IUPAC2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(CC(=O)NCc1ccc(O)cc1)NC(=O)CNC(=O)C(NC(=O)CN)C(C)C
InChIInChI=1S/C20H31N5O5/c1-12(2)19(25-17(28)9-21)20(30)23-11-18(29)24-13(3)8-16(27)22-10-14-4-6-15(26)7-5-14/h4-7,12-13,19,26H,8-11,21H2,1-3H3,(H,22,27)(H,23,30)(H,24,29)(H,25,28)
InChIKeyRBFTZLAMPDVLRX-UHFFFAOYSA-N
MW421.50 g/mol
LogP-0.88
Rot. Bonds11

About 2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 142937504) has the molecular formula C20H31N5O5 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
PubChem CID142937504
Molecular FormulaC20H31N5O5
Molecular Weight421.50 g/mol
Exact Mass421.23
IUPAC Name2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(CC(=O)NCc1ccc(O)cc1)NC(=O)CNC(=O)C(NC(=O)CN)C(C)C
InChIInChI=1S/C20H31N5O5/c1-12(2)19(25-17(28)9-21)20(30)23-11-18(29)24-13(3)8-16(27)22-10-14-4-6-15(26)7-5-14/h4-7,12-13,19,26H,8-11,21H2,1-3H3,(H,22,27)(H,23,30)(H,24,29)(H,25,28)
InChIKeyRBFTZLAMPDVLRX-UHFFFAOYSA-N
XLogP-0.88
TPSA162.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide with MolForge

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Related Compounds

4-amino-N-[(4-hydroxyphenyl)methyl]-3-methylbutanamide
CID 114332207
3-amino-N-[(4-hydroxyphenyl)methyl]butanamide
CID 114332164
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18492628
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid
CID 18492376
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoic acid
CID 18491974
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 91151209
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18744855
3-[(2-aminoacetyl)amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18486094
(2S)-2-[(2-aminoacetyl)amino]-3-methyl-N-propylbutanamide
CID 141214116
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18492229
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 10141260

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of 2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide (CID 142937504) is 2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for 2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide is CC(CC(=O)NCc1ccc(O)cc1)NC(=O)CNC(=O)C(NC(=O)CN)C(C)C.
What is the InChIKey of 2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is RBFTZLAMPDVLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5/c1-12(2)19(25-17(28)9-21)20(30)23-11-18(29)24-13(3)8-16(27)22-10-14-4-6-15(26)7-5-14/h4-7,12-13,19,26H,8-11,21H2,1-3H3,(H,22,27)(H,23,30)(H,24,29)(H,25,28).
What are the key properties of 2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?
2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 421.50 g/mol, XLogP of -0.88, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 142937504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).