1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide

C40H40N6O10S2 — CID 155515777

IUPAC1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide
SMILESO=C(NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO)c1cccc(C(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1
InChIInChI=1S/C40H40N6O10S2/c47-37(41-24-22-35(39(49)43-51)45-57(53,54)33-18-14-29(15-19-33)27-8-3-1-4-9-27)31-12-7-13-32(26-31)38(48)42-25-23-36(40(50)44-52)46-58(55,56)34-20-16-30(17-21-34)28-10-5-2-6-11-28/h1-21,26,35-36,45-46,51-52H,22-25H2,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t35-,36-/m1/s1
InChIKeyNIQJXWLMDJIMHL-LQFQNGICSA-N
MW828.93 g/mol
LogP2.97
Rot. Bonds18

About 1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide (PubChem CID 155515777) has the molecular formula C40H40N6O10S2 and a molecular weight of 828.93 g/mol. Its IUPAC name is 1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide
PubChem CID155515777
Molecular FormulaC40H40N6O10S2
Molecular Weight828.93 g/mol
Exact Mass828.22
IUPAC Name1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide
SMILESO=C(NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO)c1cccc(C(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1
InChIInChI=1S/C40H40N6O10S2/c47-37(41-24-22-35(39(49)43-51)45-57(53,54)33-18-14-29(15-19-33)27-8-3-1-4-9-27)31-12-7-13-32(26-31)38(48)42-25-23-36(40(50)44-52)46-58(55,56)34-20-16-30(17-21-34)28-10-5-2-6-11-28/h1-21,26,35-36,45-46,51-52H,22-25H2,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t35-,36-/m1/s1
InChIKeyNIQJXWLMDJIMHL-LQFQNGICSA-N
XLogP2.97
TPSA249.20 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.93
LogP ≤ 52.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide (CID 155515777) is 1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide is O=C(NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO)c1cccc(C(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1.
What is the InChIKey of 1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide?
The InChIKey is NIQJXWLMDJIMHL-LQFQNGICSA-N. The full InChI is InChI=1S/C40H40N6O10S2/c47-37(41-24-22-35(39(49)43-51)45-57(53,54)33-18-14-29(15-19-33)27-8-3-1-4-9-27)31-12-7-13-32(26-31)38(48)42-25-23-36(40(50)44-52)46-58(55,56)34-20-16-30(17-21-34)28-10-5-2-6-11-28/h1-21,26,35-36,45-46,51-52H,22-25H2,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t35-,36-/m1/s1.
What are the key properties of 1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide has a molecular weight of 828.93 g/mol, XLogP of 2.97, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 155515777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).