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

C48H54N8O12S2 — CID 44601281

IUPAC1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide
SMILESO=C(CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C48H54N8O12S2/c57-43(49-30-26-41(47(61)53-63)55-69(65,66)39-22-18-35(19-23-39)33-10-3-1-4-11-33)16-8-28-51-45(59)37-14-7-15-38(32-37)46(60)52-29-9-17-44(58)50-31-27-42(48(62)54-64)56-70(67,68)40-24-20-36(21-25-40)34-12-5-2-6-13-34/h1-7,10-15,18-25,32,41-42,55-56,63-64H,8-9,16-17,26-31H2,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t41-,42-/m1/s1
InChIKeyIWOFJPISTOGMII-NCRNUEESSA-N
MW999.14 g/mol
LogP2.76
Rot. Bonds26

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

1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide (PubChem CID 44601281) has the molecular formula C48H54N8O12S2 and a molecular weight of 999.14 g/mol. Its IUPAC name is 1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide
PubChem CID44601281
Molecular FormulaC48H54N8O12S2
Molecular Weight999.14 g/mol
Exact Mass998.33
IUPAC Name1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide
SMILESO=C(CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C48H54N8O12S2/c57-43(49-30-26-41(47(61)53-63)55-69(65,66)39-22-18-35(19-23-39)33-10-3-1-4-11-33)16-8-28-51-45(59)37-14-7-15-38(32-37)46(60)52-29-9-17-44(58)50-31-27-42(48(62)54-64)56-70(67,68)40-24-20-36(21-25-40)34-12-5-2-6-13-34/h1-7,10-15,18-25,32,41-42,55-56,63-64H,8-9,16-17,26-31H2,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t41-,42-/m1/s1
InChIKeyIWOFJPISTOGMII-NCRNUEESSA-N
XLogP2.76
TPSA307.40 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.14
LogP ≤ 52.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide (CID 44601281) is 1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide is O=C(CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO.
What is the InChIKey of 1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide?
The InChIKey is IWOFJPISTOGMII-NCRNUEESSA-N. The full InChI is InChI=1S/C48H54N8O12S2/c57-43(49-30-26-41(47(61)53-63)55-69(65,66)39-22-18-35(19-23-39)33-10-3-1-4-11-33)16-8-28-51-45(59)37-14-7-15-38(32-37)46(60)52-29-9-17-44(58)50-31-27-42(48(62)54-64)56-70(67,68)40-24-20-36(21-25-40)34-12-5-2-6-13-34/h1-7,10-15,18-25,32,41-42,55-56,63-64H,8-9,16-17,26-31H2,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t41-,42-/m1/s1.
What are the key properties of 1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide has a molecular weight of 999.14 g/mol, XLogP of 2.76, 26 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 44601281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).