[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane

C19H34BN5O6S — CID 159431271

IUPAC[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane
SMILESC.Cc1ccc(C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O)s1
InChIInChI=1S/C18H30BN5O6S.CH4/c1-11(2)9-16(19(27)28)22-17(26)13(5-4-8-21-18(20)23-24(29)30)10-14(25)15-7-6-12(3)31-15;/h6-7,11,13,16,27-28H,4-5,8-10H2,1-3H3,(H,22,26)(H3,20,21,23);1H4/t13-,16+;/m1./s1
InChIKeyLRAADNYWIAUAIH-CACIRBSMSA-N
MW471.39 g/mol
LogP1.30
Rot. Bonds13

About [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane

[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane (PubChem CID 159431271) has the molecular formula C19H34BN5O6S and a molecular weight of 471.39 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane
PubChem CID159431271
Molecular FormulaC19H34BN5O6S
Molecular Weight471.39 g/mol
Exact Mass471.23
IUPAC Name[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane
SMILESC.Cc1ccc(C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O)s1
InChIInChI=1S/C18H30BN5O6S.CH4/c1-11(2)9-16(19(27)28)22-17(26)13(5-4-8-21-18(20)23-24(29)30)10-14(25)15-7-6-12(3)31-15;/h6-7,11,13,16,27-28H,4-5,8-10H2,1-3H3,(H,22,26)(H3,20,21,23);1H4/t13-,16+;/m1./s1
InChIKeyLRAADNYWIAUAIH-CACIRBSMSA-N
XLogP1.30
TPSA180.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 51.30
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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

[(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]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid
CID 58302026
[(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)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid
CID 58301660
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxodecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301937
[(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
[(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
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 159378822
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide
CID 58864975
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-cyclopentyl-13-(1,3-dioxoisoindol-2-yl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301678
(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-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane?
The IUPAC name of [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane (CID 159431271) is [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane.
What is the SMILES notation for [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane?
The canonical SMILES for [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane is C.Cc1ccc(C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O)s1.
What is the InChIKey of [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane?
The InChIKey is LRAADNYWIAUAIH-CACIRBSMSA-N. The full InChI is InChI=1S/C18H30BN5O6S.CH4/c1-11(2)9-16(19(27)28)22-17(26)13(5-4-8-21-18(20)23-24(29)30)10-14(25)15-7-6-12(3)31-15;/h6-7,11,13,16,27-28H,4-5,8-10H2,1-3H3,(H,22,26)(H3,20,21,23);1H4/t13-,16+;/m1./s1.
What are the key properties of [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane?
[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane has a molecular weight of 471.39 g/mol, XLogP of 1.30, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane is sourced from PubChem (CID 159431271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).