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

C21H41N3O11P2S — CID 90393228

IUPAC[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@@H]1CC(OP(=O)(O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCS)CN1C(=O)CCCCCN
InChIInChI=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)/t16-,17-,18+,19?/m0/s1
InChIKeyBTIUBFYLKXHPFW-HTUJPFKRSA-N
MW605.58 g/mol
LogP1.04
Rot. Bonds17

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

[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate (PubChem CID 90393228) has the molecular formula C21H41N3O11P2S and a molecular weight of 605.58 g/mol. Its IUPAC name is [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
PubChem CID90393228
Molecular FormulaC21H41N3O11P2S
Molecular Weight605.58 g/mol
Exact Mass605.19
IUPAC Name[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@@H]1CC(OP(=O)(O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCS)CN1C(=O)CCCCCN
InChIInChI=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)/t16-,17-,18+,19?/m0/s1
InChIKeyBTIUBFYLKXHPFW-HTUJPFKRSA-N
XLogP1.04
TPSA198.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.58
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?
The IUPAC name of [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate (CID 90393228) is [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate.
What is the SMILES notation for [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?
The canonical SMILES for [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[C@@H]1CC(OP(=O)(O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCS)CN1C(=O)CCCCCN.
What is the InChIKey of [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?
The InChIKey is BTIUBFYLKXHPFW-HTUJPFKRSA-N. 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)/t16-,17-,18+,19?/m0/s1.
What are the key properties of [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?
[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 605.58 g/mol, XLogP of 1.04, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 90393228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).