[4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate

C28H36N4O6 — CID 139763882

IUPAC[4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C28H36N4O6/c1-19(2)15-24(32-26(35)23(29)16-20-9-5-3-6-10-20)27(36)31-17-25(34)30-14-13-22(33)18-38-28(37)21-11-7-4-8-12-21/h3-12,19,23-24H,13-18,29H2,1-2H3,(H,30,34)(H,31,36)(H,32,35)/t23-,24-/m0/s1
InChIKeyBZUCERAGRQPURT-ZEQRLZLVSA-N
MW524.62 g/mol
LogP1.14
Rot. Bonds15

About [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate

[4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate (PubChem CID 139763882) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate.

Molecular Properties

Compound Name[4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate
PubChem CID139763882
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Name[4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C28H36N4O6/c1-19(2)15-24(32-26(35)23(29)16-20-9-5-3-6-10-20)27(36)31-17-25(34)30-14-13-22(33)18-38-28(37)21-11-7-4-8-12-21/h3-12,19,23-24H,13-18,29H2,1-2H3,(H,30,34)(H,31,36)(H,32,35)/t23-,24-/m0/s1
InChIKeyBZUCERAGRQPURT-ZEQRLZLVSA-N
XLogP1.14
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate
CID 139763880
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
(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
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane
CID 171340974
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18258741
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 11633185
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate?
The IUPAC name of [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate (CID 139763882) is [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate.
What is the SMILES notation for [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate?
The canonical SMILES for [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)COC(=O)c1ccccc1.
What is the InChIKey of [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate?
The InChIKey is BZUCERAGRQPURT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-19(2)15-24(32-26(35)23(29)16-20-9-5-3-6-10-20)27(36)31-17-25(34)30-14-13-22(33)18-38-28(37)21-11-7-4-8-12-21/h3-12,19,23-24H,13-18,29H2,1-2H3,(H,30,34)(H,31,36)(H,32,35)/t23-,24-/m0/s1.
What are the key properties of [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate?
[4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate has a molecular weight of 524.62 g/mol, XLogP of 1.14, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate is sourced from PubChem (CID 139763882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).