[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate

C24H37N3O5 — CID 161120355

IUPAC[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate
SMILESCCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(C)=O)cc1)C(C)C
InChIInChI=1S/C24H37N3O5/c1-5-7-20(16(2)3)23(30)27-21(8-6-13-26-24(25)31)22(29)14-18-9-11-19(12-10-18)15-32-17(4)28/h9-12,16,20-21H,5-8,13-15H2,1-4H3,(H,27,30)(H3,25,26,31)/t20-,21-/m1/s1
InChIKeyBSXYOXFHRRONIJ-NHCUHLMSSA-N
MW447.58 g/mol
LogP2.87
Rot. Bonds14

About [4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate

[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate (PubChem CID 161120355) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is [4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate
PubChem CID161120355
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Name[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate
SMILESCCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(C)=O)cc1)C(C)C
InChIInChI=1S/C24H37N3O5/c1-5-7-20(16(2)3)23(30)27-21(8-6-13-26-24(25)31)22(29)14-18-9-11-19(12-10-18)15-32-17(4)28/h9-12,16,20-21H,5-8,13-15H2,1-4H3,(H,27,30)(H3,25,26,31)/t20-,21-/m1/s1
InChIKeyBSXYOXFHRRONIJ-NHCUHLMSSA-N
XLogP2.87
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate with MolForge

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Related Compounds

[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158134626
[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate
CID 148717056
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 157276797
2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 160657503
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605
[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126540205
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
(2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide
CID 58069441
tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 159513743
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate?
The IUPAC name of [4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate (CID 161120355) is [4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate?
The canonical SMILES for [4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate is CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(C)=O)cc1)C(C)C.
What is the InChIKey of [4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate?
The InChIKey is BSXYOXFHRRONIJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-5-7-20(16(2)3)23(30)27-21(8-6-13-26-24(25)31)22(29)14-18-9-11-19(12-10-18)15-32-17(4)28/h9-12,16,20-21H,5-8,13-15H2,1-4H3,(H,27,30)(H3,25,26,31)/t20-,21-/m1/s1.
What are the key properties of [4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate?
[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate has a molecular weight of 447.58 g/mol, XLogP of 2.87, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate is sourced from PubChem (CID 161120355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).