dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate

C24H28N4O9 — CID 143525378

IUPACdimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate
SMILESCOC(=O)[C@H](CCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC)NC(=O)c1ccc(NO)cc1
InChIInChI=1S/C24H28N4O9/c1-36-23(31)19(25-21(29)15-7-11-17(27-33)12-8-15)5-3-4-6-20(24(32)37-2)26-22(30)16-9-13-18(14-10-16)28(34)35/h7-14,19-20,27,33H,3-6H2,1-2H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1
InChIKeyLVCQBKHTRKCYAX-PMACEKPBSA-N
MW516.51 g/mol
LogP2.20
Rot. Bonds13

About dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate

dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate (PubChem CID 143525378) has the molecular formula C24H28N4O9 and a molecular weight of 516.51 g/mol. Its IUPAC name is dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate.

Molecular Properties

Compound Namedimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate
PubChem CID143525378
Molecular FormulaC24H28N4O9
Molecular Weight516.51 g/mol
Exact Mass516.19
IUPAC Namedimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate
SMILESCOC(=O)[C@H](CCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC)NC(=O)c1ccc(NO)cc1
InChIInChI=1S/C24H28N4O9/c1-36-23(31)19(25-21(29)15-7-11-17(27-33)12-8-15)5-3-4-6-20(24(32)37-2)26-22(30)16-9-13-18(14-10-16)28(34)35/h7-14,19-20,27,33H,3-6H2,1-2H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1
InChIKeyLVCQBKHTRKCYAX-PMACEKPBSA-N
XLogP2.20
TPSA186.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate with MolForge

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Related Compounds

SB 328437
CID 10474776
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Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
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N-(4-Nitrobenzoyl)-L-glutamic acid
CID 2724179
N-(1-(hydroxymethyl)-2-(4-nitrophenyl)-2-oxoethyl)acetamide
CID 65112
N-[2-(Benzoyloxy)ethyl]-4-nitrobenzamide
CID 2245599
4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide
CID 8713414
[2-(4-Nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
4-nitro-N-[4-[(4-nitrobenzoyl)amino]cyclohexyl]benzamide
CID 4334654
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid ethyl ester
CID 9800669
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid isopropyl ester
CID 44281791

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate?
The IUPAC name of dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate (CID 143525378) is dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate.
What is the SMILES notation for dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate?
The canonical SMILES for dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate is COC(=O)[C@H](CCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC)NC(=O)c1ccc(NO)cc1.
What is the InChIKey of dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate?
The InChIKey is LVCQBKHTRKCYAX-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28N4O9/c1-36-23(31)19(25-21(29)15-7-11-17(27-33)12-8-15)5-3-4-6-20(24(32)37-2)26-22(30)16-9-13-18(14-10-16)28(34)35/h7-14,19-20,27,33H,3-6H2,1-2H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1.
What are the key properties of dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate?
dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate has a molecular weight of 516.51 g/mol, XLogP of 2.20, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,7S)-2-[[4-(hydroxyamino)benzoyl]amino]-7-[(4-nitrobenzoyl)amino]octanedioate is sourced from PubChem (CID 143525378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).