ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate

C34H48N4O4 — CID 58815903

About ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate

ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate (PubChem CID 58815903) has the molecular formula C34H48N4O4 and a molecular weight of 576.78 g/mol. Its IUPAC name is ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate
• PubChem CID: 58815903
• Molecular Formula: C34H48N4O4
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.37
• IUPAC Name: ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCCN(C(=O)c2cccc([C@H](c3cccc(O)c3)N3C[C@@H](C)N(CC4CC4)C[C@@H]3C)c2)CC1
• InChI: InChI=1S/C34H48N4O4/c1-4-42-32(40)14-17-35-15-7-16-36(19-18-35)34(41)30-10-5-8-28(20-30)33(29-9-6-11-31(39)21-29)38-23-25(2)37(22-26(38)3)24-27-12-13-27/h5-6,8-11,20-21,25-27,33,39H,4,7,12-19,22-24H2,1-3H3/t25-,26+,33-/m1/s1
• InChIKey: VMWIUNCGRHMBDO-YPMZNXIVSA-N
• XLogP: 4.39
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate (CID 58815903) is ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate is CCOC(=O)CCN1CCCN(C(=O)c2cccc([C@H](c3cccc(O)c3)N3C[C@@H](C)N(CC4CC4)C[C@@H]3C)c2)CC1.

What is the InChIKey of ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate?

The InChIKey is VMWIUNCGRHMBDO-YPMZNXIVSA-N. The full InChI is InChI=1S/C34H48N4O4/c1-4-42-32(40)14-17-35-15-7-16-36(19-18-35)34(41)30-10-5-8-28(20-30)33(29-9-6-11-31(39)21-29)38-23-25(2)37(22-26(38)3)24-27-12-13-27/h5-6,8-11,20-21,25-27,33,39H,4,7,12-19,22-24H2,1-3H3/t25-,26+,33-/m1/s1.

What are the key properties of ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate?

ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate has a molecular weight of 576.78 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 58815903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).