5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide

C35H48N4O8 — CID 146429889

IUPAC5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide
SMILESCCOc1cc2oc3cc(OCC(=O)NC(CCCN)C(=O)NCCN)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C35H48N4O8/c1-7-45-25-17-27-31(32(41)22(25)12-10-20(2)3)33(42)30-23(13-11-21(4)5)34(44-6)28(18-26(30)47-27)46-19-29(40)39-24(9-8-14-36)35(43)38-16-15-37/h10-11,17-18,24,41H,7-9,12-16,19,36-37H2,1-6H3,(H,38,43)(H,39,40)
InChIKeyXEKSPXBYIATAGR-UHFFFAOYSA-N
MW652.79 g/mol
LogP3.75
Rot. Bonds17

About 5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide

5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide (PubChem CID 146429889) has the molecular formula C35H48N4O8 and a molecular weight of 652.79 g/mol. Its IUPAC name is 5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide.

Molecular Properties

Compound Name5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide
PubChem CID146429889
Molecular FormulaC35H48N4O8
Molecular Weight652.79 g/mol
Exact Mass652.35
IUPAC Name5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide
SMILESCCOc1cc2oc3cc(OCC(=O)NC(CCCN)C(=O)NCCN)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C35H48N4O8/c1-7-45-25-17-27-31(32(41)22(25)12-10-20(2)3)33(42)30-23(13-11-21(4)5)34(44-6)28(18-26(30)47-27)46-19-29(40)39-24(9-8-14-36)35(43)38-16-15-37/h10-11,17-18,24,41H,7-9,12-16,19,36-37H2,1-6H3,(H,38,43)(H,39,40)
InChIKeyXEKSPXBYIATAGR-UHFFFAOYSA-N
XLogP3.75
TPSA188.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.79
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide?
The IUPAC name of 5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide (CID 146429889) is 5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide.
What is the SMILES notation for 5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide?
The canonical SMILES for 5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide is CCOc1cc2oc3cc(OCC(=O)NC(CCCN)C(=O)NCCN)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.
What is the InChIKey of 5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide?
The InChIKey is XEKSPXBYIATAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O8/c1-7-45-25-17-27-31(32(41)22(25)12-10-20(2)3)33(42)30-23(13-11-21(4)5)34(44-6)28(18-26(30)47-27)46-19-29(40)39-24(9-8-14-36)35(43)38-16-15-37/h10-11,17-18,24,41H,7-9,12-16,19,36-37H2,1-6H3,(H,38,43)(H,39,40).
What are the key properties of 5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide?
5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide has a molecular weight of 652.79 g/mol, XLogP of 3.75, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide is sourced from PubChem (CID 146429889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).