[(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid

C29H40BN5O6 — CID 177380491

IUPAC[(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIInChI=1S/C29H40BN5O6/c1-4-18(2)25(28(38)31-17-24(36)32-19(3)30(40)41)34-29(39)26(21-13-8-9-14-21)35-27(37)23-16-10-15-22(33-23)20-11-6-5-7-12-20/h5-7,10-12,15-16,18-19,21,25-26,40-41H,4,8-9,13-14,17H2,1-3H3,(H,31,38)(H,32,36)(H,34,39)(H,35,37)/t18-,19-,25-,26-/m0/s1
InChIKeyWCXGNRYWESANQV-KBFVSZBXSA-N
MW565.48 g/mol
LogP1.20
Rot. Bonds13

About [(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid

[(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid (PubChem CID 177380491) has the molecular formula C29H40BN5O6 and a molecular weight of 565.48 g/mol. Its IUPAC name is [(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
PubChem CID177380491
Molecular FormulaC29H40BN5O6
Molecular Weight565.48 g/mol
Exact Mass565.31
IUPAC Name[(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIInChI=1S/C29H40BN5O6/c1-4-18(2)25(28(38)31-17-24(36)32-19(3)30(40)41)34-29(39)26(21-13-8-9-14-21)35-27(37)23-16-10-15-22(33-23)20-11-6-5-7-12-20/h5-7,10-12,15-16,18-19,21,25-26,40-41H,4,8-9,13-14,17H2,1-3H3,(H,31,38)(H,32,36)(H,34,39)(H,35,37)/t18-,19-,25-,26-/m0/s1
InChIKeyWCXGNRYWESANQV-KBFVSZBXSA-N
XLogP1.20
TPSA169.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid with MolForge

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Related Compounds

[1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid
CID 76635864
[(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
CID 177380481
[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 124645820
N-[(2S,3R)-1-(cyclohexylmethylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 30785525
N-[(2S,3S)-1-(cycloheptylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613190
(2R)-2-[(6-phenylpyridine-2-carbonyl)amino]butanedioic acid
CID 155969180
(2S)-2-[[6-(4-fluorophenyl)pyridine-2-carbonyl]amino]butanoic acid
CID 170211571
6-chloro-N-(1-cyclohexylpropyl)pyridine-2-carboxamide
CID 55069173
N-[(2S,3S)-1-[[(1S)-1-cyclopentyl-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
CID 70331067
3-methyl-2-[(6-propan-2-yloxypyridine-2-carbonyl)amino]pentanoic acid
CID 120520770
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
1-[2-[[2-cyclohexyl-2-(pyridine-2-carbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane
CID 143064024

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid (CID 177380491) is [(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O.
What is the InChIKey of [(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid?
The InChIKey is WCXGNRYWESANQV-KBFVSZBXSA-N. The full InChI is InChI=1S/C29H40BN5O6/c1-4-18(2)25(28(38)31-17-24(36)32-19(3)30(40)41)34-29(39)26(21-13-8-9-14-21)35-27(37)23-16-10-15-22(33-23)20-11-6-5-7-12-20/h5-7,10-12,15-16,18-19,21,25-26,40-41H,4,8-9,13-14,17H2,1-3H3,(H,31,38)(H,32,36)(H,34,39)(H,35,37)/t18-,19-,25-,26-/m0/s1.
What are the key properties of [(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid?
[(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid has a molecular weight of 565.48 g/mol, XLogP of 1.20, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 177380491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).