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

C27H38N4O3 — CID 131743165

IUPAC(2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCC(=O)NC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C27H38N4O3/c28-18-7-6-12-24(29)27(34)30-19-17-25(32)31-26(33)20-23-15-13-22(14-16-23)11-5-4-10-21-8-2-1-3-9-21/h1-3,8-9,13-16,24H,4-7,10-12,17-20,28-29H2,(H,30,34)(H,31,32,33)/t24-/m0/s1
InChIKeyZTUGCDLLNJTABO-DEOSSOPVSA-N
MW466.63 g/mol
LogP2.40
Rot. Bonds15

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

(2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide (PubChem CID 131743165) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
PubChem CID131743165
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name(2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCC(=O)NC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C27H38N4O3/c28-18-7-6-12-24(29)27(34)30-19-17-25(32)31-26(33)20-23-15-13-22(14-16-23)11-5-4-10-21-8-2-1-3-9-21/h1-3,8-9,13-16,24H,4-7,10-12,17-20,28-29H2,(H,30,34)(H,31,32,33)/t24-/m0/s1
InChIKeyZTUGCDLLNJTABO-DEOSSOPVSA-N
XLogP2.40
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.40
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)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride
CID 118235063
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146
(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] (6S)-6,10-diamino-5-oxodecanoate
CID 159614526
(2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide
CID 104984281
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
CID 118235136
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate
CID 147846572
2-amino-N-(5-phenylpentyl)pentanamide;hydrochloride
CID 119317079
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
CID 87503662
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
methyl 2-amino-6-phenylhexanoate
CID 76830671

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide (CID 131743165) is (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide is NCCCC[C@H](N)C(=O)NCCC(=O)NC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide?
The InChIKey is ZTUGCDLLNJTABO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H38N4O3/c28-18-7-6-12-24(29)27(34)30-19-17-25(32)31-26(33)20-23-15-13-22(14-16-23)11-5-4-10-21-8-2-1-3-9-21/h1-3,8-9,13-16,24H,4-7,10-12,17-20,28-29H2,(H,30,34)(H,31,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide?
(2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide has a molecular weight of 466.63 g/mol, XLogP of 2.40, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide is sourced from PubChem (CID 131743165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).