azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate

C51H62N6O15 — CID 159849351

About azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate

azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate (PubChem CID 159849351) has the molecular formula C51H62N6O15 and a molecular weight of 999.08 g/mol. Its IUPAC name is azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate.

Molecular Properties

• Compound Name: azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate
• PubChem CID: 159849351
• Molecular Formula: C51H62N6O15
• Molecular Weight: 999.08 g/mol
• Exact Mass: 998.43
• IUPAC Name: azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc(OC(=O)c2ccc(OCCNC(=O)OCc3ccccc3)cc2)cc1)NC(=O)OC(C)(C)C.N.O.O=C(NCCOc1ccc(C(=O)O)cc1)OCc1ccccc1
• InChI: InChI=1S/C34H40N4O9.C17H17NO5.H3N.H2O/c1-33(2,3)46-31(41)37-29(38-32(42)47-34(4,5)6)36-25-14-18-27(19-15-25)45-28(39)24-12-16-26(17-13-24)43-21-20-35-30(40)44-22-23-10-8-7-9-11-23;19-16(20)14-6-8-15(9-7-14)22-11-10-18-17(21)23-12-13-4-2-1-3-5-13;;/h7-19H,20-22H2,1-6H3,(H,35,40)(H2,36,37,38,41,42);1-9H,10-12H2,(H,18,21)(H,19,20);1H3;1H2
• InChIKey: AKWZDNGBJWXXFM-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 314.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.08
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate?

The IUPAC name of azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate (CID 159849351) is azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate.

What is the SMILES notation for azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate?

The canonical SMILES for azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate is CC(C)(C)OC(=O)NC(=Nc1ccc(OC(=O)c2ccc(OCCNC(=O)OCc3ccccc3)cc2)cc1)NC(=O)OC(C)(C)C.N.O.O=C(NCCOc1ccc(C(=O)O)cc1)OCc1ccccc1.

What is the InChIKey of azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate?

The InChIKey is AKWZDNGBJWXXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O9.C17H17NO5.H3N.H2O/c1-33(2,3)46-31(41)37-29(38-32(42)47-34(4,5)6)36-25-14-18-27(19-15-25)45-28(39)24-12-16-26(17-13-24)43-21-20-35-30(40)44-22-23-10-8-7-9-11-23;19-16(20)14-6-8-15(9-7-14)22-11-10-18-17(21)23-12-13-4-2-1-3-5-13;;/h7-19H,20-22H2,1-6H3,(H,35,40)(H2,36,37,38,41,42);1-9H,10-12H2,(H,18,21)(H,19,20);1H3;1H2.

What are the key properties of azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate?

azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate has a molecular weight of 999.08 g/mol, XLogP of 8.28, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate is sourced from PubChem (CID 159849351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).