benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride

C30H41ClN4O7 — CID 126476108

IUPACbenzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OC.Cl
InChIInChI=1S/C30H40N4O7.ClH/c1-5-19(2)26(29(38)33-24(30(39)40-4)16-21-12-8-6-9-13-21)34-27(36)20(3)32-28(37)23(31)17-25(35)41-18-22-14-10-7-11-15-22;/h6-15,19-20,23-24,26H,5,16-18,31H2,1-4H3,(H,32,37)(H,33,38)(H,34,36);1H
InChIKeyPJUQURXDTLUUQE-UHFFFAOYSA-N
MW605.13 g/mol
LogP1.81
Rot. Bonds15

About benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride

benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride (PubChem CID 126476108) has the molecular formula C30H41ClN4O7 and a molecular weight of 605.13 g/mol. Its IUPAC name is benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride
PubChem CID126476108
Molecular FormulaC30H41ClN4O7
Molecular Weight605.13 g/mol
Exact Mass604.27
IUPAC Namebenzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OC.Cl
InChIInChI=1S/C30H40N4O7.ClH/c1-5-19(2)26(29(38)33-24(30(39)40-4)16-21-12-8-6-9-13-21)34-27(36)20(3)32-28(37)23(31)17-25(35)41-18-22-14-10-7-11-15-22;/h6-15,19-20,23-24,26H,5,16-18,31H2,1-4H3,(H,32,37)(H,33,38)(H,34,36);1H
InChIKeyPJUQURXDTLUUQE-UHFFFAOYSA-N
XLogP1.81
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.13
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 134824730
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 100955564
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 22655943
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
CID 88626910
CID 88626910
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride?
The IUPAC name of benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride (CID 126476108) is benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride.
What is the SMILES notation for benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride?
The canonical SMILES for benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride is CCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OC.Cl.
What is the InChIKey of benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride?
The InChIKey is PJUQURXDTLUUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O7.ClH/c1-5-19(2)26(29(38)33-24(30(39)40-4)16-21-12-8-6-9-13-21)34-27(36)20(3)32-28(37)23(31)17-25(35)41-18-22-14-10-7-11-15-22;/h6-15,19-20,23-24,26H,5,16-18,31H2,1-4H3,(H,32,37)(H,33,38)(H,34,36);1H.
What are the key properties of benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride?
benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride has a molecular weight of 605.13 g/mol, XLogP of 1.81, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 126476108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).