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

C26H33N5O6 — CID 90047939

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

2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide (PubChem CID 90047939) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
• PubChem CID: 90047939
• Molecular Formula: C26H33N5O6
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.24
• IUPAC Name: 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
• SMILES: CC(C)C[C@H](NC(=O)C1OC1C(=O)NCCc1ccccn1)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C26H33N5O6/c1-15(2)13-20(24(34)30-19(23(27)33)14-16-6-8-18(32)9-7-16)31-26(36)22-21(37-22)25(35)29-12-10-17-5-3-4-11-28-17/h3-9,11,15,19-22,32H,10,12-14H2,1-2H3,(H2,27,33)(H,29,35)(H,30,34)(H,31,36)/t19?,20-,21?,22?/m0/s1
• InChIKey: LXLOYHIXJISZKM-YPBFCJAHSA-N
• XLogP: -0.04
• TPSA: 176.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	-0.04
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 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?

The IUPAC name of 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide (CID 90047939) is 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide.

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

The canonical SMILES for 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide is CC(C)C[C@H](NC(=O)C1OC1C(=O)NCCc1ccccn1)C(=O)NC(Cc1ccc(O)cc1)C(N)=O.

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

The InChIKey is LXLOYHIXJISZKM-YPBFCJAHSA-N. The full InChI is InChI=1S/C26H33N5O6/c1-15(2)13-20(24(34)30-19(23(27)33)14-16-6-8-18(32)9-7-16)31-26(36)22-21(37-22)25(35)29-12-10-17-5-3-4-11-28-17/h3-9,11,15,19-22,32H,10,12-14H2,1-2H3,(H2,27,33)(H,29,35)(H,30,34)(H,31,36)/t19?,20-,21?,22?/m0/s1.

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

2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide has a molecular weight of 511.58 g/mol, XLogP of -0.04, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide is sourced from PubChem (CID 90047939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).