5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione

C20H32BrN5O5 — CID 110154201

About 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione

5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione (PubChem CID 110154201) has the molecular formula C20H32BrN5O5 and a molecular weight of 502.41 g/mol. Its IUPAC name is 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
• PubChem CID: 110154201
• Molecular Formula: C20H32BrN5O5
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.16
• IUPAC Name: 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
• SMILES: C[C@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H32BrN5O5/c1-19(30)12-20(31-11-15(19)26-10-13(21)16(27)24-18(26)29)5-8-25(9-6-20)17(28)14(23)4-2-3-7-22/h10,14-15,30H,2-9,11-12,22-23H2,1H3,(H,24,27,29)/t14-,15+,19+/m1/s1
• InChIKey: RIQRDRLWEMVUCH-VCBZYWHSSA-N
• XLogP: -0.17
• TPSA: 156.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione (CID 110154201) is 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione is C[C@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O.

What is the InChIKey of 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?

The InChIKey is RIQRDRLWEMVUCH-VCBZYWHSSA-N. The full InChI is InChI=1S/C20H32BrN5O5/c1-19(30)12-20(31-11-15(19)26-10-13(21)16(27)24-18(26)29)5-8-25(9-6-20)17(28)14(23)4-2-3-7-22/h10,14-15,30H,2-9,11-12,22-23H2,1H3,(H,24,27,29)/t14-,15+,19+/m1/s1.

What are the key properties of 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?

5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione has a molecular weight of 502.41 g/mol, XLogP of -0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110154201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).