benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate

C27H34N6O4 — CID 46227828

IUPACbenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H34N6O4/c1-18(2)23(27(35)37-15-19-8-4-3-5-9-19)31-21(34)14-32(20-11-12-20)25-24-26(29-16-28-25)33(17-30-24)22-10-6-7-13-36-22/h3-5,8-9,16-18,20,22-23H,6-7,10-15H2,1-2H3,(H,31,34)/t22?,23-/m0/s1
InChIKeyBDQXBSNRBLBQLN-WCSIJFPASA-N
MW506.61 g/mol
LogP3.38
Rot. Bonds10

About benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate

benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate (PubChem CID 46227828) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate
PubChem CID46227828
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Namebenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H34N6O4/c1-18(2)23(27(35)37-15-19-8-4-3-5-9-19)31-21(34)14-32(20-11-12-20)25-24-26(29-16-28-25)33(17-30-24)22-10-6-7-13-36-22/h3-5,8-9,16-18,20,22-23H,6-7,10-15H2,1-2H3,(H,31,34)/t22?,23-/m0/s1
InChIKeyBDQXBSNRBLBQLN-WCSIJFPASA-N
XLogP3.38
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate (CID 46227828) is benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate?
The InChIKey is BDQXBSNRBLBQLN-WCSIJFPASA-N. The full InChI is InChI=1S/C27H34N6O4/c1-18(2)23(27(35)37-15-19-8-4-3-5-9-19)31-21(34)14-32(20-11-12-20)25-24-26(29-16-28-25)33(17-30-24)22-10-6-7-13-36-22/h3-5,8-9,16-18,20,22-23H,6-7,10-15H2,1-2H3,(H,31,34)/t22?,23-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate?
benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate has a molecular weight of 506.61 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylbutanoate is sourced from PubChem (CID 46227828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).