methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate

C33H48N8O5 — CID 69091762

IUPACmethyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCN(CC(=O)NCc4ccc(CC(=O)OC)cc4)[C@@H]3CN3CCCC3)c2n1
InChIInChI=1S/C33H48N8O5/c1-3-4-18-46-32-37-30(34)29-31(38-32)41(33(44)36-29)16-7-8-25-13-17-40(26(25)21-39-14-5-6-15-39)22-27(42)35-20-24-11-9-23(10-12-24)19-28(43)45-2/h9-12,25-26H,3-8,13-22H2,1-2H3,(H,35,42)(H,36,44)(H2,34,37,38)/t25?,26-/m1/s1
InChIKeyIJZUQAIMRRHCOS-FXDYGKIASA-N
MW636.80 g/mol
LogP2.48
Rot. Bonds16

About methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate

methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate (PubChem CID 69091762) has the molecular formula C33H48N8O5 and a molecular weight of 636.80 g/mol. Its IUPAC name is methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate
PubChem CID69091762
Molecular FormulaC33H48N8O5
Molecular Weight636.80 g/mol
Exact Mass636.37
IUPAC Namemethyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCN(CC(=O)NCc4ccc(CC(=O)OC)cc4)[C@@H]3CN3CCCC3)c2n1
InChIInChI=1S/C33H48N8O5/c1-3-4-18-46-32-37-30(34)29-31(38-32)41(33(44)36-29)16-7-8-25-13-17-40(26(25)21-39-14-5-6-15-39)22-27(42)35-20-24-11-9-23(10-12-24)19-28(43)45-2/h9-12,25-26H,3-8,13-22H2,1-2H3,(H,35,42)(H,36,44)(H2,34,37,38)/t25?,26-/m1/s1
InChIKeyIJZUQAIMRRHCOS-FXDYGKIASA-N
XLogP2.48
TPSA160.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate (CID 69091762) is methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCN(CC(=O)NCc4ccc(CC(=O)OC)cc4)[C@@H]3CN3CCCC3)c2n1.
What is the InChIKey of methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate?
The InChIKey is IJZUQAIMRRHCOS-FXDYGKIASA-N. The full InChI is InChI=1S/C33H48N8O5/c1-3-4-18-46-32-37-30(34)29-31(38-32)41(33(44)36-29)16-7-8-25-13-17-40(26(25)21-39-14-5-6-15-39)22-27(42)35-20-24-11-9-23(10-12-24)19-28(43)45-2/h9-12,25-26H,3-8,13-22H2,1-2H3,(H,35,42)(H,36,44)(H2,34,37,38)/t25?,26-/m1/s1.
What are the key properties of methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 636.80 g/mol, XLogP of 2.48, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[2-[(2S)-3-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 69091762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).