[(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid

C22H34BN5O7 — CID 58301667

IUPAC[(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1ccccc1/C=C/C(=O)CC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C22H34BN5O7/c1-15(2)13-20(23(31)32)26-21(30)17(8-6-12-25-22(24)27-28(33)34)14-18(29)11-10-16-7-4-5-9-19(16)35-3/h4-5,7,9-11,15,17,20,31-32H,6,8,12-14H2,1-3H3,(H,26,30)(H3,24,25,27)/b11-10+/t17?,20-/m0/s1
InChIKeyFHNSSOXVPBRMGI-JFXAXUHDSA-N
MW491.35 g/mol
LogP0.70
Rot. Bonds15

About [(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58301667) has the molecular formula C22H34BN5O7 and a molecular weight of 491.35 g/mol. Its IUPAC name is [(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58301667
Molecular FormulaC22H34BN5O7
Molecular Weight491.35 g/mol
Exact Mass491.26
IUPAC Name[(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1ccccc1/C=C/C(=O)CC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C22H34BN5O7/c1-15(2)13-20(23(31)32)26-21(30)17(8-6-12-25-22(24)27-28(33)34)14-18(29)11-10-16-7-4-5-9-19(16)35-3/h4-5,7,9-11,15,17,20,31-32H,6,8,12-14H2,1-3H3,(H,26,30)(H3,24,25,27)/b11-10+/t17?,20-/m0/s1
InChIKeyFHNSSOXVPBRMGI-JFXAXUHDSA-N
XLogP0.70
TPSA189.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide
CID 58302063
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 158070243
[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid
CID 58301731
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(3H-inden-1-yl)-4-oxohexanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 158010377
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301560
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
CID 66742500
(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide
CID 58301736
2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 11409285
(2R,5E)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxoocta-5,7-dienamide
CID 58302061
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
CID 10814577
(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 46230341

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid (CID 58301667) is [(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid is COc1ccccc1/C=C/C(=O)CC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is FHNSSOXVPBRMGI-JFXAXUHDSA-N. The full InChI is InChI=1S/C22H34BN5O7/c1-15(2)13-20(23(31)32)26-21(30)17(8-6-12-25-22(24)27-28(33)34)14-18(29)11-10-16-7-4-5-9-19(16)35-3/h4-5,7,9-11,15,17,20,31-32H,6,8,12-14H2,1-3H3,(H,26,30)(H3,24,25,27)/b11-10+/t17?,20-/m0/s1.
What are the key properties of [(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 491.35 g/mol, XLogP of 0.70, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58301667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).