[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate

C31H42N4O6 — CID 118235310

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate
SMILESCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C31H42N4O6/c1-23(36)32-20-9-8-14-28(34-24(2)37)31(40)33-21-19-30(39)41-35-29(38)22-27-17-15-26(16-18-27)13-7-6-12-25-10-4-3-5-11-25/h3-5,10-11,15-18,28H,6-9,12-14,19-22H2,1-2H3,(H,32,36)(H,33,40)(H,34,37)(H,35,38)/t28-/m0/s1
InChIKeyFIEIEXXTLZGNBE-NDEPHWFRSA-N
MW566.70 g/mol
LogP2.69
Rot. Bonds17

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate (PubChem CID 118235310) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate
PubChem CID118235310
Molecular FormulaC31H42N4O6
Molecular Weight566.70 g/mol
Exact Mass566.31
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate
SMILESCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C31H42N4O6/c1-23(36)32-20-9-8-14-28(34-24(2)37)31(40)33-21-19-30(39)41-35-29(38)22-27-17-15-26(16-18-27)13-7-6-12-25-10-4-3-5-11-25/h3-5,10-11,15-18,28H,6-9,12-14,19-22H2,1-2H3,(H,32,36)(H,33,40)(H,34,37)(H,35,38)/t28-/m0/s1
InChIKeyFIEIEXXTLZGNBE-NDEPHWFRSA-N
XLogP2.69
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate with MolForge

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Related Compounds

(2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
CID 154153864
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate
CID 129081867
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate
CID 118235292
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
CID 118247686
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
CID 118235136
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride
CID 118235063
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[[(2S)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoate
CID 129081877
[[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
CID 118235256
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate
CID 129062461
(2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide
CID 175051907
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6,10-diamino-5-oxodecanoate
CID 159614526

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate (CID 118235310) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate is CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate?
The InChIKey is FIEIEXXTLZGNBE-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-23(36)32-20-9-8-14-28(34-24(2)37)31(40)33-21-19-30(39)41-35-29(38)22-27-17-15-26(16-18-27)13-7-6-12-25-10-4-3-5-11-25/h3-5,10-11,15-18,28H,6-9,12-14,19-22H2,1-2H3,(H,32,36)(H,33,40)(H,34,37)(H,35,38)/t28-/m0/s1.
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate has a molecular weight of 566.70 g/mol, XLogP of 2.69, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate is sourced from PubChem (CID 118235310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).