[[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

C39H58N4O10 — CID 118247686

IUPAC[[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
SMILESCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C39H58N4O10/c1-39(2,3)52-38(48)42-33(16-10-11-22-40-35(45)29-51-27-26-50-25-24-49-4)37(47)41-23-21-36(46)53-43-34(44)28-32-19-17-31(18-20-32)15-9-8-14-30-12-6-5-7-13-30/h5-7,12-13,17-20,33H,8-11,14-16,21-29H2,1-4H3,(H,40,45)(H,41,47)(H,42,48)(H,43,44)/t33-/m0/s1
InChIKeyFVLZGXBSKKHKMF-XIFFEERXSA-N
MW742.91 g/mol
LogP3.73
Rot. Bonds25

About [[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

[[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 (PubChem CID 118247686) has the molecular formula C39H58N4O10 and a molecular weight of 742.91 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID118247686
Molecular FormulaC39H58N4O10
Molecular Weight742.91 g/mol
Exact Mass742.42
IUPAC Name[[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
SMILESCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C39H58N4O10/c1-39(2,3)52-38(48)42-33(16-10-11-22-40-35(45)29-51-27-26-50-25-24-49-4)37(47)41-23-21-36(46)53-43-34(44)28-32-19-17-31(18-20-32)15-9-8-14-30-12-6-5-7-13-30/h5-7,12-13,17-20,33H,8-11,14-16,21-29H2,1-4H3,(H,40,45)(H,41,47)(H,42,48)(H,43,44)/t33-/m0/s1
InChIKeyFVLZGXBSKKHKMF-XIFFEERXSA-N
XLogP3.73
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.91
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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)-6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate with MolForge

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Related Compounds

[[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-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate
CID 118235310
[[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] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate
CID 129062461
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate
CID 129081867
(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 122701703
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate
CID 87786484
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate
CID 118235138
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is COCCOCCOCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [[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?
The InChIKey is FVLZGXBSKKHKMF-XIFFEERXSA-N. The full InChI is InChI=1S/C39H58N4O10/c1-39(2,3)52-38(48)42-33(16-10-11-22-40-35(45)29-51-27-26-50-25-24-49-4)37(47)41-23-21-36(46)53-43-34(44)28-32-19-17-31(18-20-32)15-9-8-14-30-12-6-5-7-13-30/h5-7,12-13,17-20,33H,8-11,14-16,21-29H2,1-4H3,(H,40,45)(H,41,47)(H,42,48)(H,43,44)/t33-/m0/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 742.91 g/mol, XLogP of 3.73, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 118247686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).