methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate

C35H41N5O4 — CID 58723578

About methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate

methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate (PubChem CID 58723578) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate
• PubChem CID: 58723578
• Molecular Formula: C35H41N5O4
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.32
• IUPAC Name: methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(c2ccccc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C35H41N5O4/c1-23(29-21-36-30-13-9-8-12-27(29)30)32(38-35(43)40-18-16-26(17-19-40)25-10-6-5-7-11-25)33(41)37-31-20-24(22-39(2)3)14-15-28(31)34(42)44-4/h5-15,20-21,23,26,32,36H,16-19,22H2,1-4H3,(H,37,41)(H,38,43)/t23-,32+/m0/s1
• InChIKey: LBWQDFSHNMUIIE-JPQMRUPTSA-N
• XLogP: 5.72
• TPSA: 106.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate?

The IUPAC name of methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate (CID 58723578) is methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate?

The canonical SMILES for methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate is COC(=O)c1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(c2ccccc2)CC1)[C@@H](C)c1c[nH]c2ccccc12.

What is the InChIKey of methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate?

The InChIKey is LBWQDFSHNMUIIE-JPQMRUPTSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-23(29-21-36-30-13-9-8-12-27(29)30)32(38-35(43)40-18-16-26(17-19-40)25-10-6-5-7-11-25)33(41)37-31-20-24(22-39(2)3)14-15-28(31)34(42)44-4/h5-15,20-21,23,26,32,36H,16-19,22H2,1-4H3,(H,37,41)(H,38,43)/t23-,32+/m0/s1.

What are the key properties of methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate?

methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate has a molecular weight of 595.74 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate is sourced from PubChem (CID 58723578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).