1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate

C18H34N3O8P — CID 171599723

IUPAC1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate
SMILESCOCCCCC(=O)NCC(CNC(=O)CCCCOC)OP(=O)(O)OCCC#N
InChIInChI=1S/C18H34N3O8P/c1-26-11-5-3-8-17(22)20-14-16(29-30(24,25)28-13-7-10-19)15-21-18(23)9-4-6-12-27-2/h16H,3-9,11-15H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeySGNSFPMWMPKLRM-UHFFFAOYSA-N
MW451.46 g/mol
LogP1.27
Rot. Bonds19

About 1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate

1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate (PubChem CID 171599723) has the molecular formula C18H34N3O8P and a molecular weight of 451.46 g/mol. Its IUPAC name is 1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate.

Molecular Properties

Compound Name1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate
PubChem CID171599723
Molecular FormulaC18H34N3O8P
Molecular Weight451.46 g/mol
Exact Mass451.21
IUPAC Name1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate
SMILESCOCCCCC(=O)NCC(CNC(=O)CCCCOC)OP(=O)(O)OCCC#N
InChIInChI=1S/C18H34N3O8P/c1-26-11-5-3-8-17(22)20-14-16(29-30(24,25)28-13-7-10-19)15-21-18(23)9-4-6-12-27-2/h16H,3-9,11-15H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeySGNSFPMWMPKLRM-UHFFFAOYSA-N
XLogP1.27
TPSA156.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate?
The IUPAC name of 1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate (CID 171599723) is 1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate.
What is the SMILES notation for 1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate?
The canonical SMILES for 1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate is COCCCCC(=O)NCC(CNC(=O)CCCCOC)OP(=O)(O)OCCC#N.
What is the InChIKey of 1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate?
The InChIKey is SGNSFPMWMPKLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N3O8P/c1-26-11-5-3-8-17(22)20-14-16(29-30(24,25)28-13-7-10-19)15-21-18(23)9-4-6-12-27-2/h16H,3-9,11-15H2,1-2H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate?
1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate has a molecular weight of 451.46 g/mol, XLogP of 1.27, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate is sourced from PubChem (CID 171599723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).