[[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

C39H58N4O8 — CID 129081877

IUPAC[[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
SMILESCN(CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C39H58N4O8/c1-38(2,3)49-36(47)41-32(20-13-14-27-43(7)37(48)50-39(4,5)6)35(46)40-26-15-21-34(45)51-42-33(44)28-31-24-22-30(23-25-31)19-12-11-18-29-16-9-8-10-17-29/h8-10,16-17,22-25,32H,11-15,18-21,26-28H2,1-7H3,(H,40,46)(H,41,47)(H,42,44)/t32-/m0/s1
InChIKeyAZMYUVILQHRGDF-YTTGMZPUSA-N
MW710.91 g/mol
LogP6.20
Rot. Bonds18

About [[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

[[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 (PubChem CID 129081877) has the molecular formula C39H58N4O8 and a molecular weight of 710.91 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID129081877
Molecular FormulaC39H58N4O8
Molecular Weight710.91 g/mol
Exact Mass710.43
IUPAC Name[[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
SMILESCN(CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C39H58N4O8/c1-38(2,3)49-36(47)41-32(20-13-14-27-43(7)37(48)50-39(4,5)6)35(46)40-26-15-21-34(45)51-42-33(44)28-31-24-22-30(23-25-31)19-12-11-18-29-16-9-8-10-17-29/h8-10,16-17,22-25,32H,11-15,18-21,26-28H2,1-7H3,(H,40,46)(H,41,47)(H,42,44)/t32-/m0/s1
InChIKeyAZMYUVILQHRGDF-YTTGMZPUSA-N
XLogP6.20
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.91
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[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-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate
CID 118235310
[[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
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
CID 121415285
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CN(CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [[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?
The InChIKey is AZMYUVILQHRGDF-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H58N4O8/c1-38(2,3)49-36(47)41-32(20-13-14-27-43(7)37(48)50-39(4,5)6)35(46)40-26-15-21-34(45)51-42-33(44)28-31-24-22-30(23-25-31)19-12-11-18-29-16-9-8-10-17-29/h8-10,16-17,22-25,32H,11-15,18-21,26-28H2,1-7H3,(H,40,46)(H,41,47)(H,42,44)/t32-/m0/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 710.91 g/mol, XLogP of 6.20, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 129081877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).