4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid

C34H41N5O4 — CID 142898422

About 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid

4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid (PubChem CID 142898422) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid
• PubChem CID: 142898422
• Molecular Formula: C34H41N5O4
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.32
• IUPAC Name: 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(O)N1CCC(c2ccccc2)CC1)C(=O)Nc1cc(CN(C)C)ccc1C(=O)O
• InChI: InChI=1S/C34H41N5O4/c1-22(28-20-35-29-12-8-7-11-26(28)29)31(32(40)36-30-19-23(21-38(2)3)13-14-27(30)33(41)42)37-34(43)39-17-15-25(16-18-39)24-9-5-4-6-10-24/h4-14,19-20,22,25,31,34-35,37,43H,15-18,21H2,1-3H3,(H,36,40)(H,41,42)/t22-,31+,34?/m0/s1
• InChIKey: NOOGZKRMOREMGJ-ULWHSUTJSA-N
• XLogP: 4.78
• TPSA: 120.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid?

The IUPAC name of 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid (CID 142898422) is 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid?

The canonical SMILES for 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(O)N1CCC(c2ccccc2)CC1)C(=O)Nc1cc(CN(C)C)ccc1C(=O)O.

What is the InChIKey of 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid?

The InChIKey is NOOGZKRMOREMGJ-ULWHSUTJSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-22(28-20-35-29-12-8-7-11-26(28)29)31(32(40)36-30-19-23(21-38(2)3)13-14-27(30)33(41)42)37-34(43)39-17-15-25(16-18-39)24-9-5-4-6-10-24/h4-14,19-20,22,25,31,34-35,37,43H,15-18,21H2,1-3H3,(H,36,40)(H,41,42)/t22-,31+,34?/m0/s1.

What are the key properties of 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid?

4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid has a molecular weight of 583.73 g/mol, XLogP of 4.78, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(dimethylamino)methyl]-2-[[(2R,3S)-2-[[hydroxy-(4-phenylpiperidin-1-yl)methyl]amino]-3-(1H-indol-3-yl)butanoyl]amino]benzoic acid is sourced from PubChem (CID 142898422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).