(2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide

C31H42N4O5 — CID 154153864

IUPAC(2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
SMILESCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)NC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C31H42N4O5/c1-23(36)32-20-9-8-14-28(34-24(2)37)31(40)33-21-19-29(38)35-30(39)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,35,38,39)/t28-/m0/s1
InChIKeyZYXVCQVJHPSONB-NDEPHWFRSA-N
MW550.70 g/mol
LogP2.75
Rot. Bonds17

About (2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide

(2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide (PubChem CID 154153864) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
PubChem CID154153864
Molecular FormulaC31H42N4O5
Molecular Weight550.70 g/mol
Exact Mass550.32
IUPAC Name(2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
SMILESCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)NC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C31H42N4O5/c1-23(36)32-20-9-8-14-28(34-24(2)37)31(40)33-21-19-29(38)35-30(39)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,35,38,39)/t28-/m0/s1
InChIKeyZYXVCQVJHPSONB-NDEPHWFRSA-N
XLogP2.75
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate
CID 118235310
(2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
CID 131743165
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate
CID 118235292
(2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide
CID 175051907
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate
CID 129081867
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
[[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-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
CID 5462243

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide?
The IUPAC name of (2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide (CID 154153864) is (2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide?
The canonical SMILES for (2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide is CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)NC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of (2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide?
The InChIKey is ZYXVCQVJHPSONB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-23(36)32-20-9-8-14-28(34-24(2)37)31(40)33-21-19-29(38)35-30(39)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,35,38,39)/t28-/m0/s1.
What are the key properties of (2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide?
(2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide has a molecular weight of 550.70 g/mol, XLogP of 2.75, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide is sourced from PubChem (CID 154153864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).