[4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate

C28H39N3O4 — CID 148651782

IUPAC[4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)CC(=O)[C@H](Cc2ccccc2)NC(C)C)cc1
InChIInChI=1S/C28H39N3O4/c1-20(2)30-26(17-22-9-5-4-6-10-22)27(33)18-24(11-7-8-16-29)28(34)31-25-14-12-23(13-15-25)19-35-21(3)32/h4-6,9-10,12-15,20,24,26,30H,7-8,11,16-19,29H2,1-3H3,(H,31,34)/t24-,26+/m1/s1
InChIKeyNMAZDGYOKQISSK-RSXGOPAZSA-N
MW481.64 g/mol
LogP4.00
Rot. Bonds15

About [4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate

[4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate (PubChem CID 148651782) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate
PubChem CID148651782
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name[4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)CC(=O)[C@H](Cc2ccccc2)NC(C)C)cc1
InChIInChI=1S/C28H39N3O4/c1-20(2)30-26(17-22-9-5-4-6-10-22)27(33)18-24(11-7-8-16-29)28(34)31-25-14-12-23(13-15-25)19-35-21(3)32/h4-6,9-10,12-15,20,24,26,30H,7-8,11,16-19,29H2,1-3H3,(H,31,34)/t24-,26+/m1/s1
InChIKeyNMAZDGYOKQISSK-RSXGOPAZSA-N
XLogP4.00
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate with MolForge

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Related Compounds

[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane
CID 178057643
(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide
CID 144894754
(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide
CID 59265060
[4-[[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 163515152
[4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 70899415
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide
CID 159163316
[4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167691462
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
[4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate
CID 71248375
[4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 158518207
(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10414564
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate?
The IUPAC name of [4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate (CID 148651782) is [4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate?
The canonical SMILES for [4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)CC(=O)[C@H](Cc2ccccc2)NC(C)C)cc1.
What is the InChIKey of [4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate?
The InChIKey is NMAZDGYOKQISSK-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-20(2)30-26(17-22-9-5-4-6-10-22)27(33)18-24(11-7-8-16-29)28(34)31-25-14-12-23(13-15-25)19-35-21(3)32/h4-6,9-10,12-15,20,24,26,30H,7-8,11,16-19,29H2,1-3H3,(H,31,34)/t24-,26+/m1/s1.
What are the key properties of [4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate?
[4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate has a molecular weight of 481.64 g/mol, XLogP of 4.00, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 148651782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).