tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate

C57H59N11O11 — CID 118066461

About tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate

tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate (PubChem CID 118066461) has the molecular formula C57H59N11O11 and a molecular weight of 1074.16 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate
• PubChem CID: 118066461
• Molecular Formula: C57H59N11O11
• Molecular Weight: 1074.16 g/mol
• Exact Mass: 1073.44
• IUPAC Name: tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cn1cnc2c(NC(=O)OCc3ccccc3)nc(NCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc21
• InChI: InChI=1S/C57H59N11O11/c1-57(2,3)79-47(70)32-67(30-29-60-53(71)78-36-45-43-25-15-13-23-41(43)42-24-14-16-26-44(42)45)46(69)31-68-37-61-48-49(63-54(72)75-33-38-17-7-4-8-18-38)62-51(64-50(48)68)58-27-28-59-52(65-55(73)76-34-39-19-9-5-10-20-39)66-56(74)77-35-40-21-11-6-12-22-40/h4-26,37,45H,27-36H2,1-3H3,(H,60,71)(H2,58,62,63,64,72)(H2,59,65,66,73,74)
• InChIKey: IDFSEYRVHSYAOX-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 267.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.16
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate (CID 118066461) is tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate is CC(C)(C)OC(=O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cn1cnc2c(NC(=O)OCc3ccccc3)nc(NCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc21.

What is the InChIKey of tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate?

The InChIKey is IDFSEYRVHSYAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59N11O11/c1-57(2,3)79-47(70)32-67(30-29-60-53(71)78-36-45-43-25-15-13-23-41(43)42-24-14-16-26-44(42)45)46(69)31-68-37-61-48-49(63-54(72)75-33-38-17-7-4-8-18-38)62-51(64-50(48)68)58-27-28-59-52(65-55(73)76-34-39-19-9-5-10-20-39)66-56(74)77-35-40-21-11-6-12-22-40/h4-26,37,45H,27-36H2,1-3H3,(H,60,71)(H2,58,62,63,64,72)(H2,59,65,66,73,74).

What are the key properties of tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate?

tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate has a molecular weight of 1074.16 g/mol, XLogP of 7.90, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate is sourced from PubChem (CID 118066461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).