[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid

C28H40BN3O6 — CID 158525934

IUPAC[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCc1ccc(C(=O)N[C@@H](CCNC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C28H40BN3O6/c1-4-5-9-21-12-14-23(15-13-21)26(33)31-24(27(34)32-25(29(36)37)18-20(2)3)16-17-30-28(35)38-19-22-10-7-6-8-11-22/h6-8,10-15,20,24-25,36-37H,4-5,9,16-19H2,1-3H3,(H,30,35)(H,31,33)(H,32,34)/t24-,25-/m0/s1
InChIKeyHMTXVWBRLPOQIE-DQEYMECFSA-N
MW525.46 g/mol
LogP2.99
Rot. Bonds15

About [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 158525934) has the molecular formula C28H40BN3O6 and a molecular weight of 525.46 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID158525934
Molecular FormulaC28H40BN3O6
Molecular Weight525.46 g/mol
Exact Mass525.30
IUPAC Name[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCc1ccc(C(=O)N[C@@H](CCNC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C28H40BN3O6/c1-4-5-9-21-12-14-23(15-13-21)26(33)31-24(27(34)32-25(29(36)37)18-20(2)3)16-17-30-28(35)38-19-22-10-7-6-8-11-22/h6-8,10-15,20,24-25,36-37H,4-5,9,16-19H2,1-3H3,(H,30,35)(H,31,33)(H,32,34)/t24-,25-/m0/s1
InChIKeyHMTXVWBRLPOQIE-DQEYMECFSA-N
XLogP2.99
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid 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

benzyl N-[4-(4-butylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888676
[(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
CID 58657712
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
CID 162332531
[4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 72546051
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
[(1R)-3-methyl-1-[[(2R,5S)-7-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]butyl]boronic acid
CID 58546551
(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid
CID 70521661
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide
CID 68537822
ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate
CID 99695137
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid (CID 158525934) is [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid is CCCCc1ccc(C(=O)N[C@@H](CCNC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is HMTXVWBRLPOQIE-DQEYMECFSA-N. The full InChI is InChI=1S/C28H40BN3O6/c1-4-5-9-21-12-14-23(15-13-21)26(33)31-24(27(34)32-25(29(36)37)18-20(2)3)16-17-30-28(35)38-19-22-10-7-6-8-11-22/h6-8,10-15,20,24-25,36-37H,4-5,9,16-19H2,1-3H3,(H,30,35)(H,31,33)(H,32,34)/t24-,25-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 525.46 g/mol, XLogP of 2.99, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 158525934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).