benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate

C31H44N6O6 — CID 135210591

IUPACbenzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCCN(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C31H44N6O6/c1-22(2)16-25(36-31(42)26(35-27(38)18-32)17-23-10-6-4-7-11-23)30(41)34-19-28(39)33-14-15-37(3)20-29(40)43-21-24-12-8-5-9-13-24/h4-13,22,25-26H,14-21,32H2,1-3H3,(H,33,39)(H,34,41)(H,35,38)(H,36,42)
InChIKeyNOVZHWHAHDWKSB-UHFFFAOYSA-N
MW596.73 g/mol
LogP0.11
Rot. Bonds18

About benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate

benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate (PubChem CID 135210591) has the molecular formula C31H44N6O6 and a molecular weight of 596.73 g/mol. Its IUPAC name is benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate
PubChem CID135210591
Molecular FormulaC31H44N6O6
Molecular Weight596.73 g/mol
Exact Mass596.33
IUPAC Namebenzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCCN(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C31H44N6O6/c1-22(2)16-25(36-31(42)26(35-27(38)18-32)17-23-10-6-4-7-11-23)30(41)34-19-28(39)33-14-15-37(3)20-29(40)43-21-24-12-8-5-9-13-24/h4-13,22,25-26H,14-21,32H2,1-3H3,(H,33,39)(H,34,41)(H,35,38)(H,36,42)
InChIKeyNOVZHWHAHDWKSB-UHFFFAOYSA-N
XLogP0.11
TPSA171.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 22871596
benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one
CID 157493680
2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide
CID 167243939
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 10231061
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18490217
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10191617
benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131714621
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
benzyl (3R)-3-[(2-aminoacetyl)amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 16735591
4-hydroxy-N-[2-[[1-[[1-[[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide
CID 67628230

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate?
The IUPAC name of benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate (CID 135210591) is benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate.
What is the SMILES notation for benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate?
The canonical SMILES for benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCCN(C)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate?
The InChIKey is NOVZHWHAHDWKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O6/c1-22(2)16-25(36-31(42)26(35-27(38)18-32)17-23-10-6-4-7-11-23)30(41)34-19-28(39)33-14-15-37(3)20-29(40)43-21-24-12-8-5-9-13-24/h4-13,22,25-26H,14-21,32H2,1-3H3,(H,33,39)(H,34,41)(H,35,38)(H,36,42).
What are the key properties of benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate?
benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate has a molecular weight of 596.73 g/mol, XLogP of 0.11, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate is sourced from PubChem (CID 135210591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).