[(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

C26H34BN3O4S — CID 74765746

IUPAC[(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1cc2ccccc2c2ccccc12)B(O)O
InChIInChI=1S/C26H34BN3O4S/c1-35-15-13-24(27(33)34)30-26(32)23(12-6-7-14-28)29-25(31)17-19-16-18-8-2-3-9-20(18)22-11-5-4-10-21(19)22/h2-5,8-11,16,23-24,33-34H,6-7,12-15,17,28H2,1H3,(H,29,31)(H,30,32)/t23-,24-/m0/s1
InChIKeyMODTWFQGOXTOFQ-ZEQRLZLVSA-N
MW495.45 g/mol
LogP2.40
Rot. Bonds13

About [(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

[(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (PubChem CID 74765746) has the molecular formula C26H34BN3O4S and a molecular weight of 495.45 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
PubChem CID74765746
Molecular FormulaC26H34BN3O4S
Molecular Weight495.45 g/mol
Exact Mass495.24
IUPAC Name[(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1cc2ccccc2c2ccccc12)B(O)O
InChIInChI=1S/C26H34BN3O4S/c1-35-15-13-24(27(33)34)30-26(32)23(12-6-7-14-28)29-25(31)17-19-16-18-8-2-3-9-20(18)22-11-5-4-10-21(19)22/h2-5,8-11,16,23-24,33-34H,6-7,12-15,17,28H2,1H3,(H,29,31)(H,30,32)/t23-,24-/m0/s1
InChIKeyMODTWFQGOXTOFQ-ZEQRLZLVSA-N
XLogP2.40
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]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

[(1R)-1-[[(2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765791
[(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765801
[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765834
[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765812
6-amino-2-[(2-naphthalen-1-ylacetyl)amino]hexanoic acid
CID 154945512
[(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765752
[(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid
CID 74765724
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 51037326
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145458433
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145457007
(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 56599164
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19998177

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (CID 74765746) is [(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1cc2ccccc2c2ccccc12)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The InChIKey is MODTWFQGOXTOFQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H34BN3O4S/c1-35-15-13-24(27(33)34)30-26(32)23(12-6-7-14-28)29-25(31)17-19-16-18-8-2-3-9-20(18)22-11-5-4-10-21(19)22/h2-5,8-11,16,23-24,33-34H,6-7,12-15,17,28H2,1H3,(H,29,31)(H,30,32)/t23-,24-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
[(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid has a molecular weight of 495.45 g/mol, XLogP of 2.40, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is sourced from PubChem (CID 74765746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).