[(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate

C33H44BN3O11S — CID 20627501

IUPAC[(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate
SMILESCC(C)C[C@H](N)B(O)O.O=C(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](Cc1cccc2ccccc12)NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H30N2O9S.C5H14BNO2/c31-15-22(32)26(34)27(35)23(33)16-39-28(36)21(14-19-9-3-7-17-6-1-2-11-20(17)19)30-40(37,38)24-12-4-8-18-10-5-13-29-25(18)24;1-4(2)3-5(7)6(8)9/h1-13,21-23,26-27,30-35H,14-16H2;4-5,8-9H,3,7H2,1-2H3/t21-,22+,23+,26+,27+;5-/m00/s1
InChIKeyQTGIETDPWCPRHU-NVTNFJFPSA-N
MW701.60 g/mol
LogP-0.37
Rot. Bonds15

About [(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate

[(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate (PubChem CID 20627501) has the molecular formula C33H44BN3O11S and a molecular weight of 701.60 g/mol. Its IUPAC name is [(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate
PubChem CID20627501
Molecular FormulaC33H44BN3O11S
Molecular Weight701.60 g/mol
Exact Mass701.28
IUPAC Name[(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate
SMILESCC(C)C[C@H](N)B(O)O.O=C(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](Cc1cccc2ccccc12)NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H30N2O9S.C5H14BNO2/c31-15-22(32)26(34)27(35)23(33)16-39-28(36)21(14-19-9-3-7-17-6-1-2-11-20(17)19)30-40(37,38)24-12-4-8-18-10-5-13-29-25(18)24;1-4(2)3-5(7)6(8)9/h1-13,21-23,26-27,30-35H,14-16H2;4-5,8-9H,3,7H2,1-2H3/t21-,22+,23+,26+,27+;5-/m00/s1
InChIKeyQTGIETDPWCPRHU-NVTNFJFPSA-N
XLogP-0.37
TPSA252.99 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.60
LogP ≤ 5-0.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid
CID 20676067
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
CID 24861288
(2S)-2-amino-4-methyl-N-quinolin-8-ylsulfonylpentanamide
CID 122490796
N-[(2S)-1-amino-4-methylpentan-2-yl]quinoline-8-sulfonamide
CID 97238593
(2S)-2-(quinolin-8-ylsulfonylamino)butanediamide
CID 70062047
methyl (2R)-2-phenyl-2-(quinolin-8-ylsulfonylamino)acetate
CID 74225728
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
(2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide
CID 142241340
N-(2-methylpropyl)quinoline-8-sulfonamide
CID 19681190
(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 90663081
N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950534
N-methyl-N-(3-methylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950529

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate?
The IUPAC name of [(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate (CID 20627501) is [(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate.
What is the SMILES notation for [(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate?
The canonical SMILES for [(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate is CC(C)C[C@H](N)B(O)O.O=C(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](Cc1cccc2ccccc12)NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate?
The InChIKey is QTGIETDPWCPRHU-NVTNFJFPSA-N. The full InChI is InChI=1S/C28H30N2O9S.C5H14BNO2/c31-15-22(32)26(34)27(35)23(33)16-39-28(36)21(14-19-9-3-7-17-6-1-2-11-20(17)19)30-40(37,38)24-12-4-8-18-10-5-13-29-25(18)24;1-4(2)3-5(7)6(8)9/h1-13,21-23,26-27,30-35H,14-16H2;4-5,8-9H,3,7H2,1-2H3/t21-,22+,23+,26+,27+;5-/m00/s1.
What are the key properties of [(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate?
[(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate has a molecular weight of 701.60 g/mol, XLogP of -0.37, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate is sourced from PubChem (CID 20627501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).