ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C27H39N5O7 — CID 20681576

About ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 20681576) has the molecular formula C27H39N5O7 and a molecular weight of 545.64 g/mol. Its IUPAC name is ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 20681576
• Molecular Formula: C27H39N5O7
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC1)NC(=O)N(NC(=O)C(CC(C)C)[C@H](CCCc1ccccc1)C(=O)NO)C2=O
• InChI: InChI=1S/C27H39N5O7/c1-4-39-26(37)31-15-13-27(14-16-31)24(35)32(25(36)28-27)29-22(33)21(17-18(2)3)20(23(34)30-38)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,18,20-21,38H,4,8,11-17H2,1-3H3,(H,28,36)(H,29,33)(H,30,34)/t20-,21?/m0/s1
• InChIKey: NGCFAFRCHJYWBT-BGERDNNASA-N
• XLogP: 2.37
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 20681576) is ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CCOC(=O)N1CCC2(CC1)NC(=O)N(NC(=O)C(CC(C)C)[C@H](CCCc1ccccc1)C(=O)NO)C2=O.

What is the InChIKey of ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The InChIKey is NGCFAFRCHJYWBT-BGERDNNASA-N. The full InChI is InChI=1S/C27H39N5O7/c1-4-39-26(37)31-15-13-27(14-16-31)24(35)32(25(36)28-27)29-22(33)21(17-18(2)3)20(23(34)30-38)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,18,20-21,38H,4,8,11-17H2,1-3H3,(H,28,36)(H,29,33)(H,30,34)/t20-,21?/m0/s1.

What are the key properties of ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 2.37, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 20681576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).