[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid

C27H36BCl2N3O6 — CID 176661750

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccc(Cl)cc1)C(=O)N[C@H](B(O)O)C(C)C
InChIInChI=1S/C27H36BCl2N3O6/c1-16(2)12-22(26(35)33-24(17(3)4)28(37)38)31-25(34)23(14-19-6-5-7-21(30)13-19)32-27(36)39-15-18-8-10-20(29)11-9-18/h5-11,13,16-17,22-24,37-38H,12,14-15H2,1-4H3,(H,31,34)(H,32,36)(H,33,35)/t22-,23-,24-/m0/s1
InChIKeyOFWCRZLHTNFYGK-HJOGWXRNSA-N
MW580.32 g/mol
LogP3.51
Rot. Bonds13

About [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid (PubChem CID 176661750) has the molecular formula C27H36BCl2N3O6 and a molecular weight of 580.32 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
PubChem CID176661750
Molecular FormulaC27H36BCl2N3O6
Molecular Weight580.32 g/mol
Exact Mass579.21
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccc(Cl)cc1)C(=O)N[C@H](B(O)O)C(C)C
InChIInChI=1S/C27H36BCl2N3O6/c1-16(2)12-22(26(35)33-24(17(3)4)28(37)38)31-25(34)23(14-19-6-5-7-21(30)13-19)32-27(36)39-15-18-8-10-20(29)11-9-18/h5-11,13,16-17,22-24,37-38H,12,14-15H2,1-4H3,(H,31,34)(H,32,36)(H,33,35)/t22-,23-,24-/m0/s1
InChIKeyOFWCRZLHTNFYGK-HJOGWXRNSA-N
XLogP3.51
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.32
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid
CID 176661791
[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
CID 176661845
[(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
CID 176661833
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(2-methylpropanoylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10816585
[(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid
CID 176661744
[1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid
CID 176661782
benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 13420955
(4-chlorophenyl)methyl N-[(2S)-1-[[(2S)-1-hydroxyhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54049870
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
CID 67335724
CID 67335724
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-methylpropanoylamino)propanoate
CID 10555280

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid (CID 176661750) is [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccc(Cl)cc1)C(=O)N[C@H](B(O)O)C(C)C.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid?
The InChIKey is OFWCRZLHTNFYGK-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H36BCl2N3O6/c1-16(2)12-22(26(35)33-24(17(3)4)28(37)38)31-25(34)23(14-19-6-5-7-21(30)13-19)32-27(36)39-15-18-8-10-20(29)11-9-18/h5-11,13,16-17,22-24,37-38H,12,14-15H2,1-4H3,(H,31,34)(H,32,36)(H,33,35)/t22-,23-,24-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid has a molecular weight of 580.32 g/mol, XLogP of 3.51, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid is sourced from PubChem (CID 176661750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).