[3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid

C29H39BF3N5O4 — CID 158916845

IUPAC[3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid
SMILESCB(O)c1cccc(CC(=O)[C@@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](N)CCC(=O)N2C[C@H](N)C[C@H](N)C2)c1
InChIInChI=1S/C29H39BF3N5O4/c1-30(42)21-4-2-3-19(13-21)14-26(39)25(11-7-18-5-8-20(9-6-18)29(31,32)33)37-28(41)24(36)10-12-27(40)38-16-22(34)15-23(35)17-38/h2-6,8-9,13,22-25,42H,7,10-12,14-17,34-36H2,1H3,(H,37,41)/t22-,23+,24-,25+/m0/s1
InChIKeyDTCARHKKMRHZHZ-FQUZAXHOSA-N
MW589.47 g/mol
LogP0.75
Rot. Bonds12

About [3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid

[3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid (PubChem CID 158916845) has the molecular formula C29H39BF3N5O4 and a molecular weight of 589.47 g/mol. Its IUPAC name is [3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid.

Molecular Properties

Compound Name[3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid
PubChem CID158916845
Molecular FormulaC29H39BF3N5O4
Molecular Weight589.47 g/mol
Exact Mass589.30
IUPAC Name[3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid
SMILESCB(O)c1cccc(CC(=O)[C@@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](N)CCC(=O)N2C[C@H](N)C[C@H](N)C2)c1
InChIInChI=1S/C29H39BF3N5O4/c1-30(42)21-4-2-3-19(13-21)14-26(39)25(11-7-18-5-8-20(9-6-18)29(31,32)33)37-28(41)24(36)10-12-27(40)38-16-22(34)15-23(35)17-38/h2-6,8-9,13,22-25,42H,7,10-12,14-17,34-36H2,1H3,(H,37,41)/t22-,23+,24-,25+/m0/s1
InChIKeyDTCARHKKMRHZHZ-FQUZAXHOSA-N
XLogP0.75
TPSA164.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.47
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic 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

[5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid
CID 161395773
[3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid
CID 72669672
(2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 69283054
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide
CID 159658870
(2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide
CID 59366866
(2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide
CID 161047683
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
(2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide
CID 158982687
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide
CID 161437920
(2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium
CID 157188820
(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899
(2R)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 157198688

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid?
The IUPAC name of [3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid (CID 158916845) is [3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid.
What is the SMILES notation for [3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid?
The canonical SMILES for [3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid is CB(O)c1cccc(CC(=O)[C@@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](N)CCC(=O)N2C[C@H](N)C[C@H](N)C2)c1.
What is the InChIKey of [3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid?
The InChIKey is DTCARHKKMRHZHZ-FQUZAXHOSA-N. The full InChI is InChI=1S/C29H39BF3N5O4/c1-30(42)21-4-2-3-19(13-21)14-26(39)25(11-7-18-5-8-20(9-6-18)29(31,32)33)37-28(41)24(36)10-12-27(40)38-16-22(34)15-23(35)17-38/h2-6,8-9,13,22-25,42H,7,10-12,14-17,34-36H2,1H3,(H,37,41)/t22-,23+,24-,25+/m0/s1.
What are the key properties of [3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid?
[3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid has a molecular weight of 589.47 g/mol, XLogP of 0.75, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-3-[[(2S)-2-amino-5-[(3S,5R)-3,5-diaminopiperidin-1-yl]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]phenyl]-methylborinic acid is sourced from PubChem (CID 158916845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).