(3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide

C30H33N5O6 — CID 59763530

About (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide

(3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide (PubChem CID 59763530) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
• PubChem CID: 59763530
• Molecular Formula: C30H33N5O6
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
• SMILES: Cc1ccc(C[C@H](NC(=O)C2O[C@@H]2C(=O)NCCc2ccccn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
• InChI: InChI=1S/C30H33N5O6/c1-18-5-7-19(8-6-18)17-24(28(38)34-23(27(31)37)16-20-9-11-22(36)12-10-20)35-30(40)26-25(41-26)29(39)33-15-13-21-4-2-3-14-32-21/h2-12,14,23-26,36H,13,15-17H2,1H3,(H2,31,37)(H,33,39)(H,34,38)(H,35,40)/t23-,24-,25-,26?/m0/s1
• InChIKey: QQUBOUMCEMCYBE-SWFVVNKBSA-N
• XLogP: 0.46
• TPSA: 176.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?

The IUPAC name of (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide (CID 59763530) is (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide.

What is the SMILES notation for (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?

The canonical SMILES for (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide is Cc1ccc(C[C@H](NC(=O)C2O[C@@H]2C(=O)NCCc2ccccn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.

What is the InChIKey of (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?

The InChIKey is QQUBOUMCEMCYBE-SWFVVNKBSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-18-5-7-19(8-6-18)17-24(28(38)34-23(27(31)37)16-20-9-11-22(36)12-10-20)35-30(40)26-25(41-26)29(39)33-15-13-21-4-2-3-14-32-21/h2-12,14,23-26,36H,13,15-17H2,1H3,(H2,31,37)(H,33,39)(H,34,38)(H,35,40)/t23-,24-,25-,26?/m0/s1.

What are the key properties of (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?

(3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide has a molecular weight of 559.62 g/mol, XLogP of 0.46, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide is sourced from PubChem (CID 59763530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).