[(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

C35H55BN6O8 — CID 58301678

IUPAC[(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
SMILESCC(C)C[C@H](NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])CC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)B(O)O
InChIInChI=1S/C35H55BN6O8/c1-24(2)22-31(36(47)48)39-32(44)26(16-13-20-38-35(37)40-42(49)50)23-30(43)27(25-14-8-9-15-25)17-7-5-3-4-6-12-21-41-33(45)28-18-10-11-19-29(28)34(41)46/h10-11,18-19,24-27,31,47-48H,3-9,12-17,20-23H2,1-2H3,(H,39,44)(H3,37,38,40)/t26?,27?,31-/m0/s1
InChIKeyUOZXQPQYMBQZCN-OXVIYWBMSA-N
MW698.67 g/mol
LogP3.81
Rot. Bonds23

About [(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

[(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 (PubChem CID 58301678) has the molecular formula C35H55BN6O8 and a molecular weight of 698.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58301678
Molecular FormulaC35H55BN6O8
Molecular Weight698.67 g/mol
Exact Mass698.42
IUPAC Name[(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
SMILESCC(C)C[C@H](NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])CC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)B(O)O
InChIInChI=1S/C35H55BN6O8/c1-24(2)22-31(36(47)48)39-32(44)26(16-13-20-38-35(37)40-42(49)50)23-30(43)27(25-14-8-9-15-25)17-7-5-3-4-6-12-21-41-33(45)28-18-10-11-19-29(28)34(41)46/h10-11,18-19,24-27,31,47-48H,3-9,12-17,20-23H2,1-2H3,(H,39,44)(H3,37,38,40)/t26?,27?,31-/m0/s1
InChIKeyUOZXQPQYMBQZCN-OXVIYWBMSA-N
XLogP3.81
TPSA217.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.67
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 158070243
[(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]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 159378822
[(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]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid
CID 58301660
[(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-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid
CID 58301667
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide
CID 58864975
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide
CID 66993851
1-cyclopentyl-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine
CID 119119816

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C[C@H](NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])CC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)B(O)O.
What is the InChIKey of [(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?
The InChIKey is UOZXQPQYMBQZCN-OXVIYWBMSA-N. The full InChI is InChI=1S/C35H55BN6O8/c1-24(2)22-31(36(47)48)39-32(44)26(16-13-20-38-35(37)40-42(49)50)23-30(43)27(25-14-8-9-15-25)17-7-5-3-4-6-12-21-41-33(45)28-18-10-11-19-29(28)34(41)46/h10-11,18-19,24-27,31,47-48H,3-9,12-17,20-23H2,1-2H3,(H,39,44)(H3,37,38,40)/t26?,27?,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 698.67 g/mol, XLogP of 3.81, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58301678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).