[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid

C19H38BN5O6 — CID 58302026

IUPAC[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CCCC(=O)CC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C19H38BN5O6/c1-13(2)7-5-9-16(26)12-15(8-6-10-22-19(21)24-25(30)31)18(27)23-17(20(28)29)11-14(3)4/h13-15,17,28-29H,5-12H2,1-4H3,(H,23,27)(H3,21,22,24)/t15?,17-/m0/s1
InChIKeyINJDVAMGKGHXSP-LWKPJOBUSA-N
MW443.35 g/mol
LogP0.81
Rot. Bonds16

About [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58302026) has the molecular formula C19H38BN5O6 and a molecular weight of 443.35 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58302026
Molecular FormulaC19H38BN5O6
Molecular Weight443.35 g/mol
Exact Mass443.29
IUPAC Name[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CCCC(=O)CC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C19H38BN5O6/c1-13(2)7-5-9-16(26)12-15(8-6-10-22-19(21)24-25(30)31)18(27)23-17(20(28)29)11-14(3)4/h13-15,17,28-29H,5-12H2,1-4H3,(H,23,27)(H3,21,22,24)/t15?,17-/m0/s1
InChIKeyINJDVAMGKGHXSP-LWKPJOBUSA-N
XLogP0.81
TPSA180.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxodecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301937
[(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]-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]-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]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 159378822
[(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
[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid
CID 58301731
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide
CID 58864975
[(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]-5-cyclopentyl-13-(1,3-dioxoisoindol-2-yl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301678
(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,10-dioxoundecanamide
CID 123586188

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid (CID 58302026) is [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid is CC(C)CCCC(=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-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is INJDVAMGKGHXSP-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H38BN5O6/c1-13(2)7-5-9-16(26)12-15(8-6-10-22-19(21)24-25(30)31)18(27)23-17(20(28)29)11-14(3)4/h13-15,17,28-29H,5-12H2,1-4H3,(H,23,27)(H3,21,22,24)/t15?,17-/m0/s1.
What are the key properties of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 443.35 g/mol, XLogP of 0.81, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58302026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).