methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate

C24H33N5O5 — CID 118734174

IUPACmethyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)COCc2ccccc2)c1
InChIInChI=1S/C24H33N5O5/c1-33-24(32)20(9-5-6-12-25)28-22(30)17-10-11-18(26)21(13-17)29-23(31)19(27)15-34-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,19-20H,5-6,9,12,14-15,25-27H2,1H3,(H,28,30)(H,29,31)/t19-,20-/m0/s1
InChIKeyZMPGASXGOYLYDQ-PMACEKPBSA-N
MW471.56 g/mol
LogP1.15
Rot. Bonds13

About methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate

methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate (PubChem CID 118734174) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate
PubChem CID118734174
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Namemethyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)COCc2ccccc2)c1
InChIInChI=1S/C24H33N5O5/c1-33-24(32)20(9-5-6-12-25)28-22(30)17-10-11-18(26)21(13-17)29-23(31)19(27)15-34-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,19-20H,5-6,9,12,14-15,25-27H2,1H3,(H,28,30)(H,29,31)/t19-,20-/m0/s1
InChIKeyZMPGASXGOYLYDQ-PMACEKPBSA-N
XLogP1.15
TPSA171.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate 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)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate
CID 71817809
(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid
CID 118734170
(2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid
CID 118734169
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421896
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid
CID 118734277
methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride
CID 142340159
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate (CID 118734174) is methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate is COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)COCc2ccccc2)c1.
What is the InChIKey of methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate?
The InChIKey is ZMPGASXGOYLYDQ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-33-24(32)20(9-5-6-12-25)28-22(30)17-10-11-18(26)21(13-17)29-23(31)19(27)15-34-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,19-20H,5-6,9,12,14-15,25-27H2,1H3,(H,28,30)(H,29,31)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate?
methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate has a molecular weight of 471.56 g/mol, XLogP of 1.15, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate is sourced from PubChem (CID 118734174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).