[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid

C31H40BN3O6 — CID 176661845

IUPAC[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)C(Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIInChI=1S/C31H40BN3O6/c1-20(2)17-26(30(37)35-28(21(3)4)32(39)40)33-29(36)27(34-31(38)41-19-22-11-6-5-7-12-22)18-24-15-10-14-23-13-8-9-16-25(23)24/h5-16,20-21,26-28,39-40H,17-19H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t26-,27?,28-/m0/s1
InChIKeyRTLLKBGMGLCNAA-HSJPWVCISA-N
MW561.49 g/mol
LogP3.36
Rot. Bonds13

About [(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid

[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid (PubChem CID 176661845) has the molecular formula C31H40BN3O6 and a molecular weight of 561.49 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
PubChem CID176661845
Molecular FormulaC31H40BN3O6
Molecular Weight561.49 g/mol
Exact Mass561.30
IUPAC Name[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)C(Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIInChI=1S/C31H40BN3O6/c1-20(2)17-26(30(37)35-28(21(3)4)32(39)40)33-29(36)27(34-31(38)41-19-22-11-6-5-7-12-22)18-24-15-10-14-23-13-8-9-16-25(23)24/h5-16,20-21,26-28,39-40H,17-19H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t26-,27?,28-/m0/s1
InChIKeyRTLLKBGMGLCNAA-HSJPWVCISA-N
XLogP3.36
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.49
LogP ≤ 53.36
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

(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 70459295
[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
CID 176661750
methyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70441250
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70428101
benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-6-methyl-2,3-dioxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 10461222
[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid
CID 176661791
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
[1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid
CID 176661782
CID 67335724
CID 67335724
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid
CID 24866377
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoyl]amino]heptanoate
CID 70429583

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid?
The IUPAC name of [(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid (CID 176661845) is [(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid.
What is the SMILES notation for [(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid?
The canonical SMILES for [(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid is CC(C)C[C@H](NC(=O)C(Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C.
What is the InChIKey of [(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid?
The InChIKey is RTLLKBGMGLCNAA-HSJPWVCISA-N. The full InChI is InChI=1S/C31H40BN3O6/c1-20(2)17-26(30(37)35-28(21(3)4)32(39)40)33-29(36)27(34-31(38)41-19-22-11-6-5-7-12-22)18-24-15-10-14-23-13-8-9-16-25(23)24/h5-16,20-21,26-28,39-40H,17-19H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t26-,27?,28-/m0/s1.
What are the key properties of [(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid?
[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid has a molecular weight of 561.49 g/mol, XLogP of 3.36, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid is sourced from PubChem (CID 176661845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).