(2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide

C26H39N7O7 — CID 58300579

About (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide

(2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide (PubChem CID 58300579) has the molecular formula C26H39N7O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide
• PubChem CID: 58300579
• Molecular Formula: C26H39N7O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.29
• IUPAC Name: (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide
• SMILES: CC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C26H39N7O7/c1-16(2)12-21(31-24(37)19(13-17(3)34)14-18-4-6-20(35)7-5-18)26(39)32-22(15-23(27)36)25(38)29-8-10-40-11-9-30-33-28/h4-7,16,19,21-22,35H,8-15H2,1-3H3,(H2,27,36)(H,29,38)(H,31,37)(H,32,39)/t19-,21+,22-/m0/s1
• InChIKey: NEXFMIVNGLNZPM-NNWRFLSQSA-N
• XLogP: 0.86
• TPSA: 225.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide (CID 58300579) is (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide is CC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCOCCN=[N+]=[N-].

What is the InChIKey of (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide?

The InChIKey is NEXFMIVNGLNZPM-NNWRFLSQSA-N. The full InChI is InChI=1S/C26H39N7O7/c1-16(2)12-21(31-24(37)19(13-17(3)34)14-18-4-6-20(35)7-5-18)26(39)32-22(15-23(27)36)25(38)29-8-10-40-11-9-30-33-28/h4-7,16,19,21-22,35H,8-15H2,1-3H3,(H2,27,36)(H,29,38)(H,31,37)(H,32,39)/t19-,21+,22-/m0/s1.

What are the key properties of (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide?

(2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide has a molecular weight of 561.64 g/mol, XLogP of 0.86, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(2-azidoethoxy)ethyl]-2-[[(2R)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanediamide is sourced from PubChem (CID 58300579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).