(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol

C33H46N2O2 — CID 93116231

About (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol

(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol (PubChem CID 93116231) has the molecular formula C33H46N2O2 and a molecular weight of 502.74 g/mol. Its IUPAC name is (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol
• PubChem CID: 93116231
• Molecular Formula: C33H46N2O2
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.36
• IUPAC Name: (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol
• SMILES: CC(C)(C)c1ccc(Cn2cccc2CN(CC2CCCCC2)C[C@H](O)COCc2ccccc2)cc1
• InChI: InChI=1S/C33H46N2O2/c1-33(2,3)30-18-16-28(17-19-30)22-35-20-10-15-31(35)23-34(21-27-11-6-4-7-12-27)24-32(36)26-37-25-29-13-8-5-9-14-29/h5,8-10,13-20,27,32,36H,4,6-7,11-12,21-26H2,1-3H3/t32-/m0/s1
• InChIKey: DSDCJVXYGNFFOM-YTTGMZPUSA-N
• XLogP: 6.79
• TPSA: 37.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol?

The IUPAC name of (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol (CID 93116231) is (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol.

What is the SMILES notation for (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol?

The canonical SMILES for (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol is CC(C)(C)c1ccc(Cn2cccc2CN(CC2CCCCC2)C[C@H](O)COCc2ccccc2)cc1.

What is the InChIKey of (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol?

The InChIKey is DSDCJVXYGNFFOM-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H46N2O2/c1-33(2,3)30-18-16-28(17-19-30)22-35-20-10-15-31(35)23-34(21-27-11-6-4-7-12-27)24-32(36)26-37-25-29-13-8-5-9-14-29/h5,8-10,13-20,27,32,36H,4,6-7,11-12,21-26H2,1-3H3/t32-/m0/s1.

What are the key properties of (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol?

(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 502.74 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93116231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).