formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide

C29H44N4O8 — CID 56672270

IUPACformic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide
SMILESNC(=O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=CO
InChIInChI=1S/C28H42N4O6.CH2O2/c29-27(36)19-31-28(37)32-24-10-7-9-21(16-24)8-3-6-15-38-14-5-2-1-4-13-30-18-26(35)22-11-12-25(34)23(17-22)20-33;2-1-3/h7,9-12,16-17,26,30,33-35H,1-6,8,13-15,18-20H2,(H2,29,36)(H2,31,32,37);1H,(H,2,3)/t26-;/m0./s1
InChIKeySDGUOTUXLDFRSG-SNYZSRNZSA-N
MW576.69 g/mol
LogP2.41
Rot. Bonds19

About formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide

formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide (PubChem CID 56672270) has the molecular formula C29H44N4O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide.

Molecular Properties

Compound Nameformic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide
PubChem CID56672270
Molecular FormulaC29H44N4O8
Molecular Weight576.69 g/mol
Exact Mass576.32
IUPAC Nameformic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide
SMILESNC(=O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=CO
InChIInChI=1S/C28H42N4O6.CH2O2/c29-27(36)19-31-28(37)32-24-10-7-9-21(16-24)8-3-6-15-38-14-5-2-1-4-13-30-18-26(35)22-11-12-25(34)23(17-22)20-33;2-1-3/h7,9-12,16-17,26,30,33-35H,1-6,8,13-15,18-20H2,(H2,29,36)(H2,31,32,37);1H,(H,2,3)/t26-;/m0./s1
InChIKeySDGUOTUXLDFRSG-SNYZSRNZSA-N
XLogP2.41
TPSA203.47 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 52.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide?
The IUPAC name of formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide (CID 56672270) is formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide.
What is the SMILES notation for formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide?
The canonical SMILES for formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide is NC(=O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=CO.
What is the InChIKey of formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide?
The InChIKey is SDGUOTUXLDFRSG-SNYZSRNZSA-N. The full InChI is InChI=1S/C28H42N4O6.CH2O2/c29-27(36)19-31-28(37)32-24-10-7-9-21(16-24)8-3-6-15-38-14-5-2-1-4-13-30-18-26(35)22-11-12-25(34)23(17-22)20-33;2-1-3/h7,9-12,16-17,26,30,33-35H,1-6,8,13-15,18-20H2,(H2,29,36)(H2,31,32,37);1H,(H,2,3)/t26-;/m0./s1.
What are the key properties of formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide?
formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide has a molecular weight of 576.69 g/mol, XLogP of 2.41, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide is sourced from PubChem (CID 56672270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).