tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate

C39H41N7O8 — CID 101472955

IUPACtert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate
SMILESCCOC(=O)CN(Cc1nc2c(NC(=O)OCc3ccccc3)ncnc2n1CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H41N7O8/c1-5-51-32(47)20-45(44-38(50)53-23-30-28-17-11-9-15-26(28)27-16-10-12-18-29(27)30)19-31-42-34-35(43-37(49)52-22-25-13-7-6-8-14-25)40-24-41-36(34)46(31)21-33(48)54-39(2,3)4/h6-18,24,30H,5,19-23H2,1-4H3,(H,44,50)(H,40,41,43,49)
InChIKeyMKWLBEAGPVXZNI-UHFFFAOYSA-N
MW735.80 g/mol
LogP5.74
Rot. Bonds13

About tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate

tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate (PubChem CID 101472955) has the molecular formula C39H41N7O8 and a molecular weight of 735.80 g/mol. Its IUPAC name is tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate
PubChem CID101472955
Molecular FormulaC39H41N7O8
Molecular Weight735.80 g/mol
Exact Mass735.30
IUPAC Nametert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate
SMILESCCOC(=O)CN(Cc1nc2c(NC(=O)OCc3ccccc3)ncnc2n1CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H41N7O8/c1-5-51-32(47)20-45(44-38(50)53-23-30-28-17-11-9-15-26(28)27-16-10-12-18-29(27)30)19-31-42-34-35(43-37(49)52-22-25-13-7-6-8-14-25)40-24-41-36(34)46(31)21-33(48)54-39(2,3)4/h6-18,24,30H,5,19-23H2,1-4H3,(H,44,50)(H,40,41,43,49)
InChIKeyMKWLBEAGPVXZNI-UHFFFAOYSA-N
XLogP5.74
TPSA176.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.80
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(9H-fluoren-9-ylmethoxycarbonylamino)-(2-methylpropyl)amino]acetate
CID 101025397
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
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752179
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate
CID 10723445
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid
CID 46898631
tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate
CID 101025400
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752178
ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 155933484
benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate
CID 25003082
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(2-phenylacetyl)amino]acetate
CID 15450756
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074
(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 71561399

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate?
The IUPAC name of tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate (CID 101472955) is tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate is CCOC(=O)CN(Cc1nc2c(NC(=O)OCc3ccccc3)ncnc2n1CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate?
The InChIKey is MKWLBEAGPVXZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O8/c1-5-51-32(47)20-45(44-38(50)53-23-30-28-17-11-9-15-26(28)27-16-10-12-18-29(27)30)19-31-42-34-35(43-37(49)52-22-25-13-7-6-8-14-25)40-24-41-36(34)46(31)21-33(48)54-39(2,3)4/h6-18,24,30H,5,19-23H2,1-4H3,(H,44,50)(H,40,41,43,49).
What are the key properties of tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate?
tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate has a molecular weight of 735.80 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-[[(2-ethoxy-2-oxoethyl)-(9H-fluoren-9-ylmethoxycarbonylamino)amino]methyl]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetate is sourced from PubChem (CID 101472955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).