[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate

C29H47N3O5 — CID 158134626

IUPAC[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@H](CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C29H47N3O5/c1-19(2)22(17-28(3,4)5)25(34)32-23(10-9-15-31-27(30)36)24(33)16-20-11-13-21(14-12-20)18-37-26(35)29(6,7)8/h11-14,19,22-23H,9-10,15-18H2,1-8H3,(H,32,34)(H3,30,31,36)/t22-,23?/m0/s1
InChIKeyFTEVGRQEDMUENK-NQCNTLBGSA-N
MW517.71 g/mol
LogP4.53
Rot. Bonds13

About [4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate

[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 158134626) has the molecular formula C29H47N3O5 and a molecular weight of 517.71 g/mol. Its IUPAC name is [4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
PubChem CID158134626
Molecular FormulaC29H47N3O5
Molecular Weight517.71 g/mol
Exact Mass517.35
IUPAC Name[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@H](CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C29H47N3O5/c1-19(2)22(17-28(3,4)5)25(34)32-23(10-9-15-31-27(30)36)24(33)16-20-11-13-21(14-12-20)18-37-26(35)29(6,7)8/h11-14,19,22-23H,9-10,15-18H2,1-8H3,(H,32,34)(H3,30,31,36)/t22-,23?/m0/s1
InChIKeyFTEVGRQEDMUENK-NQCNTLBGSA-N
XLogP4.53
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.71
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate
CID 161120355
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158690789
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614
[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate
CID 148717056
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817
2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 160657503
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 157276797
[4-[[2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164947160
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 165088520
tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 159513743
2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid
CID 158155646

Frequently Asked Questions

What is the IUPAC name of [4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate (CID 158134626) is [4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@H](CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is FTEVGRQEDMUENK-NQCNTLBGSA-N. The full InChI is InChI=1S/C29H47N3O5/c1-19(2)22(17-28(3,4)5)25(34)32-23(10-9-15-31-27(30)36)24(33)16-20-11-13-21(14-12-20)18-37-26(35)29(6,7)8/h11-14,19,22-23H,9-10,15-18H2,1-8H3,(H,32,34)(H3,30,31,36)/t22-,23?/m0/s1.
What are the key properties of [4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate?
[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 517.71 g/mol, XLogP of 4.53, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158134626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).