(2S,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-methylpropyl)oxirane-2,3-dicarboxamide

C27H34N4O6 — CID 24984585

About (2S,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-methylpropyl)oxirane-2,3-dicarboxamide

(2S,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-methylpropyl)oxirane-2,3-dicarboxamide (PubChem CID 24984585) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2S,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-methylpropyl)oxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: (2S,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-methylpropyl)oxirane-2,3-dicarboxamide
• PubChem CID: 24984585
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: (2S,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-methylpropyl)oxirane-2,3-dicarboxamide
• SMILES: Cc1ccc(C[C@H](NC(=O)[C@H]2O[C@@H]2C(=O)NCC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
• InChI: InChI=1S/C27H34N4O6/c1-15(2)14-29-26(35)22-23(37-22)27(36)31-21(13-17-6-4-16(3)5-7-17)25(34)30-20(24(28)33)12-18-8-10-19(32)11-9-18/h4-11,15,20-23,32H,12-14H2,1-3H3,(H2,28,33)(H,29,35)(H,30,34)(H,31,36)/t20-,21-,22-,23-/m0/s1
• InChIKey: ZBRHCQYFQUUTQV-MLCQCVOFSA-N
• XLogP: 0.48
• TPSA: 163.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,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-methylpropyl)oxirane-2,3-dicarboxamide?

The IUPAC name of (2S,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-methylpropyl)oxirane-2,3-dicarboxamide (CID 24984585) is (2S,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-methylpropyl)oxirane-2,3-dicarboxamide.

What is the SMILES notation for (2S,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-methylpropyl)oxirane-2,3-dicarboxamide?

The canonical SMILES for (2S,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-methylpropyl)oxirane-2,3-dicarboxamide is Cc1ccc(C[C@H](NC(=O)[C@H]2O[C@@H]2C(=O)NCC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.

What is the InChIKey of (2S,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-methylpropyl)oxirane-2,3-dicarboxamide?

The InChIKey is ZBRHCQYFQUUTQV-MLCQCVOFSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-15(2)14-29-26(35)22-23(37-22)27(36)31-21(13-17-6-4-16(3)5-7-17)25(34)30-20(24(28)33)12-18-8-10-19(32)11-9-18/h4-11,15,20-23,32H,12-14H2,1-3H3,(H2,28,33)(H,29,35)(H,30,34)(H,31,36)/t20-,21-,22-,23-/m0/s1.

What are the key properties of (2S,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-methylpropyl)oxirane-2,3-dicarboxamide?

(2S,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-methylpropyl)oxirane-2,3-dicarboxamide has a molecular weight of 510.59 g/mol, XLogP of 0.48, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,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-methylpropyl)oxirane-2,3-dicarboxamide is sourced from PubChem (CID 24984585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).