[(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate

C23H46N4O11P2S2 — CID 90393229

IUPAC[(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-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)CCCSSCCN)CN1C(=O)CCCCCN
InChIInChI=1S/C23H46N4O11P2S2/c1-35-39(31,32)36-17-19-13-21(15-27(19)22(29)6-3-2-4-8-24)38-40(33,34)37-16-18-12-20(28)14-26(18)23(30)7-5-10-41-42-11-9-25/h18-21,28H,2-17,24-25H2,1H3,(H,31,32)(H,33,34)/t18-,19-,20+,21?/m0/s1
InChIKeyYQTXRXPGWZTSDP-CBQMWWCCSA-N
MW680.72 g/mol
LogP1.45
Rot. Bonds21

About [(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate

[(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate (PubChem CID 90393229) has the molecular formula C23H46N4O11P2S2 and a molecular weight of 680.72 g/mol. Its IUPAC name is [(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate
PubChem CID90393229
Molecular FormulaC23H46N4O11P2S2
Molecular Weight680.72 g/mol
Exact Mass680.21
IUPAC Name[(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-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)CCCSSCCN)CN1C(=O)CCCCCN
InChIInChI=1S/C23H46N4O11P2S2/c1-35-39(31,32)36-17-19-13-21(15-27(19)22(29)6-3-2-4-8-24)38-40(33,34)37-16-18-12-20(28)14-26(18)23(30)7-5-10-41-42-11-9-25/h18-21,28H,2-17,24-25H2,1H3,(H,31,32)(H,33,34)/t18-,19-,20+,21?/m0/s1
InChIKeyYQTXRXPGWZTSDP-CBQMWWCCSA-N
XLogP1.45
TPSA224.41 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.72
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

Analyze [(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate
CID 58275670
[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate
CID 58275671
[(2S,4R)-1-(6-aminohexanoyl)-4-[[(2S,4R)-4-hydroxy-1-[4-(methyldisulfanyl)butanoyl]pyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
CID 58275674
[(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
[(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
CID 58275700
[(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate
CID 58275743
[(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate
CID 58275744
[(2S,4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl phosphate
CID 58275768
[(2S,4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 58275769
[(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
[(2S,4R)-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 58275795
4-(2-aminoethyldisulfanyl)-1-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]butan-1-one
CID 89867502

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate?
The IUPAC name of [(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate (CID 90393229) is [(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate.
What is the SMILES notation for [(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate?
The canonical SMILES for [(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-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)CCCSSCCN)CN1C(=O)CCCCCN.
What is the InChIKey of [(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate?
The InChIKey is YQTXRXPGWZTSDP-CBQMWWCCSA-N. The full InChI is InChI=1S/C23H46N4O11P2S2/c1-35-39(31,32)36-17-19-13-21(15-27(19)22(29)6-3-2-4-8-24)38-40(33,34)37-16-18-12-20(28)14-26(18)23(30)7-5-10-41-42-11-9-25/h18-21,28H,2-17,24-25H2,1H3,(H,31,32)(H,33,34)/t18-,19-,20+,21?/m0/s1.
What are the key properties of [(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate?
[(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 680.72 g/mol, XLogP of 1.45, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 90393229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).