[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid

C27H27N9O4 — CID 67446492

IUPAC[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2cccc(OCC3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C27H27N9O4/c37-26(21(35-27(38)39)10-18-11-28-13-29-18)34-17-7-6-16-3-1-5-22(20(16)9-17)40-12-19-4-2-8-36(19)25-23-24(31-14-30-23)32-15-33-25/h1,3,5-7,9,11,13-15,19,21,35H,2,4,8,10,12H2,(H,28,29)(H,34,37)(H,38,39)(H,30,31,32,33)/t19?,21-/m0/s1
InChIKeyLMSIBJPGIRNKJV-QWAKEFERSA-N
MW541.57 g/mol
LogP3.09
Rot. Bonds9

About [(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid

[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid (PubChem CID 67446492) has the molecular formula C27H27N9O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is [(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid
PubChem CID67446492
Molecular FormulaC27H27N9O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Name[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2cccc(OCC3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C27H27N9O4/c37-26(21(35-27(38)39)10-18-11-28-13-29-18)34-17-7-6-16-3-1-5-22(20(16)9-17)40-12-19-4-2-8-36(19)25-23-24(31-14-30-23)32-15-33-25/h1,3,5-7,9,11,13-15,19,21,35H,2,4,8,10,12H2,(H,28,29)(H,34,37)(H,38,39)(H,30,31,32,33)/t19?,21-/m0/s1
InChIKeyLMSIBJPGIRNKJV-QWAKEFERSA-N
XLogP3.09
TPSA174.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid (CID 67446492) is [(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2cccc(OCC3CCCN3c3ncnc4nc[nH]c34)c2c1.
What is the InChIKey of [(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid?
The InChIKey is LMSIBJPGIRNKJV-QWAKEFERSA-N. The full InChI is InChI=1S/C27H27N9O4/c37-26(21(35-27(38)39)10-18-11-28-13-29-18)34-17-7-6-16-3-1-5-22(20(16)9-17)40-12-19-4-2-8-36(19)25-23-24(31-14-30-23)32-15-33-25/h1,3,5-7,9,11,13-15,19,21,35H,2,4,8,10,12H2,(H,28,29)(H,34,37)(H,38,39)(H,30,31,32,33)/t19?,21-/m0/s1.
What are the key properties of [(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid?
[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid has a molecular weight of 541.57 g/mol, XLogP of 3.09, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 67446492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).