benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate

C28H32N8O4 — CID 46227872

IUPACbenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESO=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H32N8O4/c37-23(34-22(12-20-13-29-16-30-20)28(38)40-15-19-6-2-1-3-7-19)14-35(21-9-10-21)26-25-27(32-17-31-26)36(18-33-25)24-8-4-5-11-39-24/h1-3,6-7,13,16-18,21-22,24H,4-5,8-12,14-15H2,(H,29,30)(H,34,37)/t22-,24?/m0/s1
InChIKeyONDIIUHCASRYCA-OWJIYDKWSA-N
MW544.62 g/mol
LogP2.69
Rot. Bonds11

About benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate

benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 46227872) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID46227872
Molecular FormulaC28H32N8O4
Molecular Weight544.62 g/mol
Exact Mass544.25
IUPAC Namebenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESO=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H32N8O4/c37-23(34-22(12-20-13-29-16-30-20)28(38)40-15-19-6-2-1-3-7-19)14-35(21-9-10-21)26-25-27(32-17-31-26)36(18-33-25)24-8-4-5-11-39-24/h1-3,6-7,13,16-18,21-22,24H,4-5,8-12,14-15H2,(H,29,30)(H,34,37)/t22-,24?/m0/s1
InChIKeyONDIIUHCASRYCA-OWJIYDKWSA-N
XLogP2.69
TPSA140.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 46227872) is benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate is O=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is ONDIIUHCASRYCA-OWJIYDKWSA-N. The full InChI is InChI=1S/C28H32N8O4/c37-23(34-22(12-20-13-29-16-30-20)28(38)40-15-19-6-2-1-3-7-19)14-35(21-9-10-21)26-25-27(32-17-31-26)36(18-33-25)24-8-4-5-11-39-24/h1-3,6-7,13,16-18,21-22,24H,4-5,8-12,14-15H2,(H,29,30)(H,34,37)/t22-,24?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 544.62 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 46227872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).