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

C52H69N5O15 — CID 155093455

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

ditert-butyl 2-[[2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]acetyl]amino]butanedioate (PubChem CID 155093455) has the molecular formula C52H69N5O15 and a molecular weight of 1004.14 g/mol. Its IUPAC name is ditert-butyl 2-[[2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]acetyl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]acetyl]amino]butanedioate
• PubChem CID: 155093455
• Molecular Formula: C52H69N5O15
• Molecular Weight: 1004.14 g/mol
• Exact Mass: 1003.48
• IUPAC Name: ditert-butyl 2-[[2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]acetyl]amino]butanedioate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)CN(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)C(=O)OC(C)(C)C
• InChI: InChI=1S/C52H69N5O15/c1-48(2,3)68-40(59)28-38(43(62)70-50(7,8)9)54-39(58)30-57(29-33-17-16-18-35(27-33)42(61)69-49(4,5)6)47(65)66-31-32-19-25-37(26-20-32)67-41(60)34-21-23-36(24-22-34)53-44(55-45(63)71-51(10,11)12)56-46(64)72-52(13,14)15/h16-27,38H,28-31H2,1-15H3,(H,54,58)(H2,53,55,56,63,64)
• InChIKey: ZVSYCYWFHUFURI-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 252.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.14
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of ditert-butyl 2-[[2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]acetyl]amino]butanedioate (CID 155093455) is ditert-butyl 2-[[2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]acetyl]amino]butanedioate.

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

The canonical SMILES for ditert-butyl 2-[[2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]acetyl]amino]butanedioate is CC(C)(C)OC(=O)CC(NC(=O)CN(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)C(=O)OC(C)(C)C.

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

The InChIKey is ZVSYCYWFHUFURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N5O15/c1-48(2,3)68-40(59)28-38(43(62)70-50(7,8)9)54-39(58)30-57(29-33-17-16-18-35(27-33)42(61)69-49(4,5)6)47(65)66-31-32-19-25-37(26-20-32)67-41(60)34-21-23-36(24-22-34)53-44(55-45(63)71-51(10,11)12)56-46(64)72-52(13,14)15/h16-27,38H,28-31H2,1-15H3,(H,54,58)(H2,53,55,56,63,64).

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

ditert-butyl 2-[[2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]acetyl]amino]butanedioate has a molecular weight of 1004.14 g/mol, XLogP of 8.60, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]acetyl]amino]butanedioate is sourced from PubChem (CID 155093455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).