methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate

C27H35N3O5 — CID 123988740

IUPACmethyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)C(N)Cc1ccccc1)C(C)C
InChIInChI=1S/C27H35N3O5/c1-18(2)25(27(34)35-3)30-26(33)22(17-20-12-8-5-9-13-20)29-24(32)15-14-23(31)21(28)16-19-10-6-4-7-11-19/h4-13,18,21-22,25H,14-17,28H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyQCBWOHUEBTYJKU-UHFFFAOYSA-N
MW481.59 g/mol
LogP1.95
Rot. Bonds13

About methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate

methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate (PubChem CID 123988740) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
PubChem CID123988740
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Namemethyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)C(N)Cc1ccccc1)C(C)C
InChIInChI=1S/C27H35N3O5/c1-18(2)25(27(34)35-3)30-26(33)22(17-20-12-8-5-9-13-20)29-24(32)15-14-23(31)21(28)16-19-10-6-4-7-11-19/h4-13,18,21-22,25H,14-17,28H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyQCBWOHUEBTYJKU-UHFFFAOYSA-N
XLogP1.95
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate 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)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18490127
[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11771429
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate
CID 42648992
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 10228561
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate (CID 123988740) is methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)C(N)Cc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate?
The InChIKey is QCBWOHUEBTYJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-18(2)25(27(34)35-3)30-26(33)22(17-20-12-8-5-9-13-20)29-24(32)15-14-23(31)21(28)16-19-10-6-4-7-11-19/h4-13,18,21-22,25H,14-17,28H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate?
methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate has a molecular weight of 481.59 g/mol, XLogP of 1.95, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 123988740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).