2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid

C46H61N9O11 — CID 90195944

About 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid

2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid (PubChem CID 90195944) has the molecular formula C46H61N9O11 and a molecular weight of 916.05 g/mol. Its IUPAC name is 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
• PubChem CID: 90195944
• Molecular Formula: C46H61N9O11
• Molecular Weight: 916.05 g/mol
• Exact Mass: 915.45
• IUPAC Name: 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)NCCCCCNc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ncn(CC(=O)N(CCNC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)O)c2n1
• InChI: InChI=1S/C46H61N9O11/c1-44(2,3)64-41(60)48-22-16-10-15-21-47-39-51-37-36(38(52-39)55(42(61)65-45(4,5)6)43(62)66-46(7,8)9)50-28-54(37)25-34(56)53(26-35(57)58)24-23-49-40(59)63-27-33-31-19-13-11-17-29(31)30-18-12-14-20-32(30)33/h11-14,17-20,28,33H,10,15-16,21-27H2,1-9H3,(H,48,60)(H,49,59)(H,57,58)(H,47,51,52)
• InChIKey: LEYDTUPJBCYWKR-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 245.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.05
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid (CID 90195944) is 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid is CC(C)(C)OC(=O)NCCCCCNc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ncn(CC(=O)N(CCNC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)O)c2n1.

What is the InChIKey of 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?

The InChIKey is LEYDTUPJBCYWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N9O11/c1-44(2,3)64-41(60)48-22-16-10-15-21-47-39-51-37-36(38(52-39)55(42(61)65-45(4,5)6)43(62)66-46(7,8)9)50-28-54(37)25-34(56)53(26-35(57)58)24-23-49-40(59)63-27-33-31-19-13-11-17-29(31)30-18-12-14-20-32(30)33/h11-14,17-20,28,33H,10,15-16,21-27H2,1-9H3,(H,48,60)(H,49,59)(H,57,58)(H,47,51,52).

What are the key properties of 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?

2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid has a molecular weight of 916.05 g/mol, XLogP of 7.06, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 90195944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).