(1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide

C33H43N7O8 — CID 164889964

IUPAC(1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide
SMILESNCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C\C(=O)N2CC[C@H](C2)C(=O)N[C@@H](Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1
InChIInChI=1S/C33H43N7O8/c34-11-16-47-17-13-36-32(45)26-9-12-35-28(41)7-8-30(43)40-14-10-24(21-40)31(44)39-27(19-25-6-3-15-48-25)33(46)37-20-23-5-2-1-4-22(23)18-29(42)38-26/h1-8,15,24,26-27H,9-14,16-21,34H2,(H,35,41)(H,36,45)(H,37,46)(H,38,42)(H,39,44)/b8-7-/t24-,26+,27+/m1/s1
InChIKeyKEAWENPZNHLXTB-RZWGXYFRSA-N
MW665.75 g/mol
LogP-1.33
Rot. Bonds8

About (1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide

(1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide (PubChem CID 164889964) has the molecular formula C33H43N7O8 and a molecular weight of 665.75 g/mol. Its IUPAC name is (1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide.

Molecular Properties

Compound Name(1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide
PubChem CID164889964
Molecular FormulaC33H43N7O8
Molecular Weight665.75 g/mol
Exact Mass665.32
IUPAC Name(1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide
SMILESNCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C\C(=O)N2CC[C@H](C2)C(=O)N[C@@H](Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1
InChIInChI=1S/C33H43N7O8/c34-11-16-47-17-13-36-32(45)26-9-12-35-28(41)7-8-30(43)40-14-10-24(21-40)31(44)39-27(19-25-6-3-15-48-25)33(46)37-20-23-5-2-1-4-22(23)18-29(42)38-26/h1-8,15,24,26-27H,9-14,16-21,34H2,(H,35,41)(H,36,45)(H,37,46)(H,38,42)(H,39,44)/b8-7-/t24-,26+,27+/m1/s1
InChIKeyKEAWENPZNHLXTB-RZWGXYFRSA-N
XLogP-1.33
TPSA214.20 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide?
The IUPAC name of (1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide (CID 164889964) is (1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide.
What is the SMILES notation for (1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide?
The canonical SMILES for (1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide is NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C\C(=O)N2CC[C@H](C2)C(=O)N[C@@H](Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1.
What is the InChIKey of (1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide?
The InChIKey is KEAWENPZNHLXTB-RZWGXYFRSA-N. The full InChI is InChI=1S/C33H43N7O8/c34-11-16-47-17-13-36-32(45)26-9-12-35-28(41)7-8-30(43)40-14-10-24(21-40)31(44)39-27(19-25-6-3-15-48-25)33(46)37-20-23-5-2-1-4-22(23)18-29(42)38-26/h1-8,15,24,26-27H,9-14,16-21,34H2,(H,35,41)(H,36,45)(H,37,46)(H,38,42)(H,39,44)/b8-7-/t24-,26+,27+/m1/s1.
What are the key properties of (1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide?
(1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide has a molecular weight of 665.75 g/mol, XLogP of -1.33, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,17S,22E)-N-[2-(2-aminoethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.2.1.08,13]octacosa-8,10,12,22-tetraene-17-carboxamide is sourced from PubChem (CID 164889964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).