[(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate

C21H39N3O11P2S-2 — CID 58275794

About [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate

[(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate (PubChem CID 58275794) has the molecular formula C21H39N3O11P2S-2 and a molecular weight of 603.57 g/mol. Its IUPAC name is [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
• PubChem CID: 58275794
• Molecular Formula: C21H39N3O11P2S-2
• Molecular Weight: 603.57 g/mol
• Exact Mass: 603.18
• IUPAC Name: [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
• SMILES: COP(=O)([O-])OC[C@@H]1C[C@@H](OP(=O)([O-])OC[C@@H]2C[C@@H](O)CN2C(=O)CCCS)CN1C(=O)CCCCCN
• InChI: InChI=1S/C21H41N3O11P2S/c1-32-36(28,29)33-15-17-11-19(13-24(17)20(26)6-3-2-4-8-22)35-37(30,31)34-14-16-10-18(25)12-23(16)21(27)7-5-9-38/h16-19,25,38H,2-15,22H2,1H3,(H,28,29)(H,30,31)/p-2/t16-,17-,18+,19+/m0/s1
• InChIKey: BTIUBFYLKXHPFW-INDMIFKZSA-L
• XLogP: -0.22
• TPSA: 204.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.57
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

The IUPAC name of [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate (CID 58275794) is [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate.

What is the SMILES notation for [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

The canonical SMILES for [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate is COP(=O)([O-])OC[C@@H]1C[C@@H](OP(=O)([O-])OC[C@@H]2C[C@@H](O)CN2C(=O)CCCS)CN1C(=O)CCCCCN.

What is the InChIKey of [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

The InChIKey is BTIUBFYLKXHPFW-INDMIFKZSA-L. The full InChI is InChI=1S/C21H41N3O11P2S/c1-32-36(28,29)33-15-17-11-19(13-24(17)20(26)6-3-2-4-8-22)35-37(30,31)34-14-16-10-18(25)12-23(16)21(27)7-5-9-38/h16-19,25,38H,2-15,22H2,1H3,(H,28,29)(H,30,31)/p-2/t16-,17-,18+,19+/m0/s1.

What are the key properties of [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

[(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate has a molecular weight of 603.57 g/mol, XLogP of -0.22, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate is sourced from PubChem (CID 58275794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).