1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid

C35H43N5O5 — CID 143225217

About 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid

1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid (PubChem CID 143225217) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid
• PubChem CID: 143225217
• Molecular Formula: C35H43N5O5
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.33
• IUPAC Name: 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid
• SMILES: C=C(NC(=O)c1cc(C(=O)O)nn1CC(=O)N[C@H]1CCCC[C@@H]1NCc1ccccc1)[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C35H43N5O5/c1-24(27-16-8-11-19-32(27)45-23-26-14-6-3-7-15-26)37-34(42)31-20-30(35(43)44)39-40(31)22-33(41)38-29-18-10-9-17-28(29)36-21-25-12-4-2-5-13-25/h2-7,12-15,20,27-29,32,36H,1,8-11,16-19,21-23H2,(H,37,42)(H,38,41)(H,43,44)/t27-,28+,29+,32+/m1/s1
• InChIKey: MHXQSBRUSYQUSV-QXPIXXMASA-N
• XLogP: 4.82
• TPSA: 134.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid (CID 143225217) is 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid is C=C(NC(=O)c1cc(C(=O)O)nn1CC(=O)N[C@H]1CCCC[C@@H]1NCc1ccccc1)[C@H]1CCCC[C@@H]1OCc1ccccc1.

What is the InChIKey of 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid?

The InChIKey is MHXQSBRUSYQUSV-QXPIXXMASA-N. The full InChI is InChI=1S/C35H43N5O5/c1-24(27-16-8-11-19-32(27)45-23-26-14-6-3-7-15-26)37-34(42)31-20-30(35(43)44)39-40(31)22-33(41)38-29-18-10-9-17-28(29)36-21-25-12-4-2-5-13-25/h2-7,12-15,20,27-29,32,36H,1,8-11,16-19,21-23H2,(H,37,42)(H,38,41)(H,43,44)/t27-,28+,29+,32+/m1/s1.

What are the key properties of 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid?

1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid has a molecular weight of 613.76 g/mol, XLogP of 4.82, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 143225217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).