3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide

C44H49N5O5 — CID 11679300

IUPAC3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
SMILESO=C(Cn1nc(C(=O)NCc2cccc3ccccc23)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C44H49N5O5/c50-42(46-36-22-9-11-24-40(36)53-29-31-14-3-1-4-15-31)28-49-39(44(52)47-37-23-10-12-25-41(37)54-30-32-16-5-2-6-17-32)26-38(48-49)43(51)45-27-34-20-13-19-33-18-7-8-21-35(33)34/h1-8,13-21,26,36-37,40-41H,9-12,22-25,27-30H2,(H,45,51)(H,46,50)(H,47,52)/t36-,37-,40-,41-/m0/s1
InChIKeyNRJVWPNGGWODCP-INYRUHCESA-N
MW727.91 g/mol
LogP6.87
Rot. Bonds14

About 3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide

3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide (PubChem CID 11679300) has the molecular formula C44H49N5O5 and a molecular weight of 727.91 g/mol. Its IUPAC name is 3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
PubChem CID11679300
Molecular FormulaC44H49N5O5
Molecular Weight727.91 g/mol
Exact Mass727.37
IUPAC Name3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
SMILESO=C(Cn1nc(C(=O)NCc2cccc3ccccc23)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C44H49N5O5/c50-42(46-36-22-9-11-24-40(36)53-29-31-14-3-1-4-15-31)28-49-39(44(52)47-37-23-10-12-25-41(37)54-30-32-16-5-2-6-17-32)26-38(48-49)43(51)45-27-34-20-13-19-33-18-7-8-21-35(33)34/h1-8,13-21,26,36-37,40-41H,9-12,22-25,27-30H2,(H,45,51)(H,46,50)(H,47,52)/t36-,37-,40-,41-/m0/s1
InChIKeyNRJVWPNGGWODCP-INYRUHCESA-N
XLogP6.87
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide (CID 11679300) is 3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide is O=C(Cn1nc(C(=O)NCc2cccc3ccccc23)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The InChIKey is NRJVWPNGGWODCP-INYRUHCESA-N. The full InChI is InChI=1S/C44H49N5O5/c50-42(46-36-22-9-11-24-40(36)53-29-31-14-3-1-4-15-31)28-49-39(44(52)47-37-23-10-12-25-41(37)54-30-32-16-5-2-6-17-32)26-38(48-49)43(51)45-27-34-20-13-19-33-18-7-8-21-35(33)34/h1-8,13-21,26,36-37,40-41H,9-12,22-25,27-30H2,(H,45,51)(H,46,50)(H,47,52)/t36-,37-,40-,41-/m0/s1.
What are the key properties of 3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide has a molecular weight of 727.91 g/mol, XLogP of 6.87, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 11679300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).