[3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid

C23H27BN6O12 — CID 59903591

IUPAC[3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
SMILESCOC(=O)C(CCCCNC(=O)c1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1)NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H27BN6O12/c1-27(2)20-18(29(38)39)10-14(11-19(20)30(40)41)21(31)25-7-5-4-6-17(23(33)42-3)26-22(32)13-8-15(24(34)35)12-16(9-13)28(36)37/h8-12,17,34-35H,4-7H2,1-3H3,(H,25,31)(H,26,32)
InChIKeyKPOLYCLJOSJGSK-UHFFFAOYSA-N
MW590.31 g/mol
LogP0.03
Rot. Bonds14

About [3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid

[3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid (PubChem CID 59903591) has the molecular formula C23H27BN6O12 and a molecular weight of 590.31 g/mol. Its IUPAC name is [3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
PubChem CID59903591
Molecular FormulaC23H27BN6O12
Molecular Weight590.31 g/mol
Exact Mass590.18
IUPAC Name[3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
SMILESCOC(=O)C(CCCCNC(=O)c1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1)NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H27BN6O12/c1-27(2)20-18(29(38)39)10-14(11-19(20)30(40)41)21(31)25-7-5-4-6-17(23(33)42-3)26-22(32)13-8-15(24(34)35)12-16(9-13)28(36)37/h8-12,17,34-35H,4-7H2,1-3H3,(H,25,31)(H,26,32)
InChIKeyKPOLYCLJOSJGSK-UHFFFAOYSA-N
XLogP0.03
TPSA257.62 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.31
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid
CID 59903612
[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid
CID 90220164
(2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
CID 59103574
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 7109452
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 43405847

Frequently Asked Questions

What is the IUPAC name of [3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
The IUPAC name of [3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid (CID 59903591) is [3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid is COC(=O)C(CCCCNC(=O)c1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1)NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
The InChIKey is KPOLYCLJOSJGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN6O12/c1-27(2)20-18(29(38)39)10-14(11-19(20)30(40)41)21(31)25-7-5-4-6-17(23(33)42-3)26-22(32)13-8-15(24(34)35)12-16(9-13)28(36)37/h8-12,17,34-35H,4-7H2,1-3H3,(H,25,31)(H,26,32).
What are the key properties of [3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
[3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid has a molecular weight of 590.31 g/mol, XLogP of 0.03, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid is sourced from PubChem (CID 59903591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).