ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate

C50H66N4O14 — CID 142579035

About ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate

ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate (PubChem CID 142579035) has the molecular formula C50H66N4O14 and a molecular weight of 947.09 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate
• PubChem CID: 142579035
• Molecular Formula: C50H66N4O14
• Molecular Weight: 947.09 g/mol
• Exact Mass: 946.46
• IUPAC Name: ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate
• SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N(Cc1cccc(C(=O)OC(C)(C)C)c1)C(=O)OCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C50H66N4O14/c1-46(2,3)64-38(55)28-37(41(58)66-48(7,8)9)54(29-32-17-16-18-34(27-32)40(57)65-47(4,5)6)45(61)62-30-31-19-25-36(26-20-31)63-39(56)33-21-23-35(24-22-33)51-42(52-43(59)67-49(10,11)12)53-44(60)68-50(13,14)15/h16-27,37H,28-30H2,1-15H3,(H2,51,52,53,59,60)/t37-/m0/s1
• InChIKey: DWLFSYKFHSBMJA-QNGWXLTQSA-N
• XLogP: 9.48
• TPSA: 223.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.09
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate (CID 142579035) is ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate is CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N(Cc1cccc(C(=O)OC(C)(C)C)c1)C(=O)OCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate?

The InChIKey is DWLFSYKFHSBMJA-QNGWXLTQSA-N. The full InChI is InChI=1S/C50H66N4O14/c1-46(2,3)64-38(55)28-37(41(58)66-48(7,8)9)54(29-32-17-16-18-34(27-32)40(57)65-47(4,5)6)45(61)62-30-31-19-25-36(26-20-31)63-39(56)33-21-23-35(24-22-33)51-42(52-43(59)67-49(10,11)12)53-44(60)68-50(13,14)15/h16-27,37H,28-30H2,1-15H3,(H2,51,52,53,59,60)/t37-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate?

ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate has a molecular weight of 947.09 g/mol, XLogP of 9.48, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate is sourced from PubChem (CID 142579035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).