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

C24H33N5O4 — CID 71817809

IUPACmethyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIInChI=1S/C24H33N5O4/c1-33-24(32)20(9-5-6-14-25)28-22(30)17-11-13-18(26)21(15-17)29-23(31)19(27)12-10-16-7-3-2-4-8-16/h2-4,7-8,11,13,15,19-20H,5-6,9-10,12,14,25-27H2,1H3,(H,28,30)(H,29,31)/t19-,20-/m0/s1
InChIKeyPLKKJOBNGCNHOY-PMACEKPBSA-N
MW455.56 g/mol
LogP1.57
Rot. Bonds12

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

methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate (PubChem CID 71817809) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate
PubChem CID71817809
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Namemethyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIInChI=1S/C24H33N5O4/c1-33-24(32)20(9-5-6-14-25)28-22(30)17-11-13-18(26)21(15-17)29-23(31)19(27)12-10-16-7-3-2-4-8-16/h2-4,7-8,11,13,15,19-20H,5-6,9-10,12,14,25-27H2,1H3,(H,28,30)(H,29,31)/t19-,20-/m0/s1
InChIKeyPLKKJOBNGCNHOY-PMACEKPBSA-N
XLogP1.57
TPSA162.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate with MolForge

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Related Compounds

methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate
CID 118734174
(2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid
CID 118734169
(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid
CID 118734170
(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid
CID 118734277
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate
CID 90371499
methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate
CID 145400125
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride
CID 142340159
(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
CID 56659999

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate (CID 71817809) is methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate is COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1.
What is the InChIKey of methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate?
The InChIKey is PLKKJOBNGCNHOY-PMACEKPBSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-33-24(32)20(9-5-6-14-25)28-22(30)17-11-13-18(26)21(15-17)29-23(31)19(27)12-10-16-7-3-2-4-8-16/h2-4,7-8,11,13,15,19-20H,5-6,9-10,12,14,25-27H2,1H3,(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-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate?
methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate has a molecular weight of 455.56 g/mol, XLogP of 1.57, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate is sourced from PubChem (CID 71817809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).