1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide

C34H41N9O5 — CID 11714424

IUPAC1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
SMILESO=C(Cn1nc(C(=O)Nc2nn[nH]n2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H41N9O5/c44-31(35-25-15-7-9-17-29(25)47-21-23-11-3-1-4-12-23)20-43-28(19-27(40-43)32(45)37-34-38-41-42-39-34)33(46)36-26-16-8-10-18-30(26)48-22-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H,35,44)(H,36,46)(H2,37,38,39,41,42,45)/t25-,26-,29-,30-/m0/s1
InChIKeyATOKXJGIMOECKG-ATACATFBSA-N
MW655.76 g/mol
LogP3.55
Rot. Bonds13

About 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide

1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide (PubChem CID 11714424) has the molecular formula C34H41N9O5 and a molecular weight of 655.76 g/mol. Its IUPAC name is 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
PubChem CID11714424
Molecular FormulaC34H41N9O5
Molecular Weight655.76 g/mol
Exact Mass655.32
IUPAC Name1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
SMILESO=C(Cn1nc(C(=O)Nc2nn[nH]n2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H41N9O5/c44-31(35-25-15-7-9-17-29(25)47-21-23-11-3-1-4-12-23)20-43-28(19-27(40-43)32(45)37-34-38-41-42-39-34)33(46)36-26-16-8-10-18-30(26)48-22-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H,35,44)(H,36,46)(H2,37,38,39,41,42,45)/t25-,26-,29-,30-/m0/s1
InChIKeyATOKXJGIMOECKG-ATACATFBSA-N
XLogP3.55
TPSA178.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.76
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide?
The IUPAC name of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide (CID 11714424) is 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide is O=C(Cn1nc(C(=O)Nc2nn[nH]n2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide?
The InChIKey is ATOKXJGIMOECKG-ATACATFBSA-N. The full InChI is InChI=1S/C34H41N9O5/c44-31(35-25-15-7-9-17-29(25)47-21-23-11-3-1-4-12-23)20-43-28(19-27(40-43)32(45)37-34-38-41-42-39-34)33(46)36-26-16-8-10-18-30(26)48-22-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H,35,44)(H,36,46)(H2,37,38,39,41,42,45)/t25-,26-,29-,30-/m0/s1.
What are the key properties of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide?
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide has a molecular weight of 655.76 g/mol, XLogP of 3.55, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 11714424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).