1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide

C70H72N10O18S2 — CID 155562232

About 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide (PubChem CID 155562232) has the molecular formula C70H72N10O18S2 and a molecular weight of 1405.53 g/mol. Its IUPAC name is 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide
• PubChem CID: 155562232
• Molecular Formula: C70H72N10O18S2
• Molecular Weight: 1405.53 g/mol
• Exact Mass: 1404.45
• IUPAC Name: 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide
• SMILES: COc1ccc(-c2ccc(S(=O)(=O)N(CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCN([C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)NO)S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)c3)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
• InChI: InChI=1S/C70H72N10O18S2/c1-97-51-26-18-45(19-27-51)47-22-30-53(31-23-47)99(93,94)79(59(65(85)75-91)34-40-77-67(87)55-12-3-4-13-56(55)68(77)88)42-38-71-61(81)16-8-36-73-63(83)49-10-7-11-50(44-49)64(84)74-37-9-17-62(82)72-39-43-80(100(95,96)54-32-24-48(25-33-54)46-20-28-52(98-2)29-21-46)60(66(86)76-92)35-41-78-69(89)57-14-5-6-15-58(57)70(78)90/h3-7,10-15,18-33,44,59-60,91-92H,8-9,16-17,34-43H2,1-2H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,76,86)/t59-,60-/m1/s1
• InChIKey: DRXVUBODYFAEED-FNSAWIKJSA-N
• XLogP: 4.79
• TPSA: 383.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.53
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide (CID 155562232) is 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide is COc1ccc(-c2ccc(S(=O)(=O)N(CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCN([C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)NO)S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)c3)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1.

What is the InChIKey of 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide?

The InChIKey is DRXVUBODYFAEED-FNSAWIKJSA-N. The full InChI is InChI=1S/C70H72N10O18S2/c1-97-51-26-18-45(19-27-51)47-22-30-53(31-23-47)99(93,94)79(59(65(85)75-91)34-40-77-67(87)55-12-3-4-13-56(55)68(77)88)42-38-71-61(81)16-8-36-73-63(83)49-10-7-11-50(44-49)64(84)74-37-9-17-62(82)72-39-43-80(100(95,96)54-32-24-48(25-33-54)46-20-28-52(98-2)29-21-46)60(66(86)76-92)35-41-78-69(89)57-14-5-6-15-58(57)70(78)90/h3-7,10-15,18-33,44,59-60,91-92H,8-9,16-17,34-43H2,1-2H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,76,86)/t59-,60-/m1/s1.

What are the key properties of 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide?

1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide has a molecular weight of 1405.53 g/mol, XLogP of 4.79, 34 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 155562232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).