(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide

C28H30N2O7 — CID 6478498

About (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide

(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide (PubChem CID 6478498) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide
• PubChem CID: 6478498
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide
• SMILES: CC(OCc1ccccc1)[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)NCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C28H30N2O7/c1-18(37-17-21-5-3-2-4-6-21)27(28(36)29-14-13-20-8-11-23(32)25(34)16-20)30-26(35)12-9-19-7-10-22(31)24(33)15-19/h2-12,15-16,18,27,31-34H,13-14,17H2,1H3,(H,29,36)(H,30,35)/b12-9+/t18?,27-/m0/s1
• InChIKey: LUROBYPGNUZOMR-KENAEDDCSA-N
• XLogP: 2.97
• TPSA: 148.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide?

The IUPAC name of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide (CID 6478498) is (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide.

What is the SMILES notation for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide?

The canonical SMILES for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide is CC(OCc1ccccc1)[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)NCCc1ccc(O)c(O)c1.

What is the InChIKey of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide?

The InChIKey is LUROBYPGNUZOMR-KENAEDDCSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-18(37-17-21-5-3-2-4-6-21)27(28(36)29-14-13-20-8-11-23(32)25(34)16-20)30-26(35)12-9-19-7-10-22(31)24(33)15-19/h2-12,15-16,18,27,31-34H,13-14,17H2,1H3,(H,29,36)(H,30,35)/b12-9+/t18?,27-/m0/s1.

What are the key properties of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide?

(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide has a molecular weight of 506.56 g/mol, XLogP of 2.97, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide is sourced from PubChem (CID 6478498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).