[(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

C23H44N4O11P2S2-2 — CID 58275768

IUPAC[(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
SMILESCOP(=O)([O-])OC[C@@H]1C[C@@H](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)/p-2/t18-,19-,20+,21+/m0/s1
InChIKeyYQTXRXPGWZTSDP-UWHLTILDSA-L
MW678.70 g/mol
LogP0.19
Rot. Bonds21

About [(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

[(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 (PubChem CID 58275768) has the molecular formula C23H44N4O11P2S2-2 and a molecular weight of 678.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58275768
Molecular FormulaC23H44N4O11P2S2-2
Molecular Weight678.70 g/mol
Exact Mass678.19
IUPAC Name[(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
SMILESCOP(=O)([O-])OC[C@@H]1C[C@@H](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)/p-2/t18-,19-,20+,21+/m0/s1
InChIKeyYQTXRXPGWZTSDP-UWHLTILDSA-L
XLogP0.19
TPSA230.07 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.70
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl phosphate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COP(=O)([O-])OC[C@@H]1C[C@@H](OP(=O)([O-])OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCN)CN1C(=O)CCCCCN.
What is the InChIKey of [(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?
The InChIKey is YQTXRXPGWZTSDP-UWHLTILDSA-L. 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)/p-2/t18-,19-,20+,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 678.70 g/mol, XLogP of 0.19, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58275768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).