[(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate

C22H43N3O11P2S2 — CID 58275675

IUPAC[(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSC)CN1C(=O)CCCCCN
InChIInChI=1S/C22H43N3O11P2S2/c1-33-37(29,30)34-16-18-12-20(14-25(18)21(27)7-4-3-5-9-23)36-38(31,32)35-15-17-11-19(26)13-24(17)22(28)8-6-10-40-39-2/h17-20,26H,3-16,23H2,1-2H3,(H,29,30)(H,31,32)/t17-,18-,19+,20+/m0/s1
InChIKeyYIAWYWVMURGDAR-VNTMZGSJSA-N
MW651.68 g/mol
LogP2.13
Rot. Bonds19

About [(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate

[(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate (PubChem CID 58275675) has the molecular formula C22H43N3O11P2S2 and a molecular weight of 651.68 g/mol. Its IUPAC name is [(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
PubChem CID58275675
Molecular FormulaC22H43N3O11P2S2
Molecular Weight651.68 g/mol
Exact Mass651.18
IUPAC Name[(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSC)CN1C(=O)CCCCCN
InChIInChI=1S/C22H43N3O11P2S2/c1-33-37(29,30)34-16-18-12-20(14-25(18)21(27)7-4-3-5-9-23)36-38(31,32)35-15-17-11-19(26)13-24(17)22(28)8-6-10-40-39-2/h17-20,26H,3-16,23H2,1-2H3,(H,29,30)(H,31,32)/t17-,18-,19+,20+/m0/s1
InChIKeyYIAWYWVMURGDAR-VNTMZGSJSA-N
XLogP2.13
TPSA198.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.68
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?
The IUPAC name of [(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate (CID 58275675) is [(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate.
What is the SMILES notation for [(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?
The canonical SMILES for [(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSC)CN1C(=O)CCCCCN.
What is the InChIKey of [(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?
The InChIKey is YIAWYWVMURGDAR-VNTMZGSJSA-N. The full InChI is InChI=1S/C22H43N3O11P2S2/c1-33-37(29,30)34-16-18-12-20(14-25(18)21(27)7-4-3-5-9-23)36-38(31,32)35-15-17-11-19(26)13-24(17)22(28)8-6-10-40-39-2/h17-20,26H,3-16,23H2,1-2H3,(H,29,30)(H,31,32)/t17-,18-,19+,20+/m0/s1.
What are the key properties of [(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?
[(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 651.68 g/mol, XLogP of 2.13, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 58275675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).