N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide

C37H40N8O8 — CID 46874323

IUPACN-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide
SMILESO=C(CCc1ccc(O)cc1)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C37H40N8O8/c46-19-28-33(51)34(52)37(53-28)45-21-42-32-35(40-20-41-36(32)45)44-26-10-3-24(4-11-26)18-31(50)43-25-8-1-23(2-9-25)17-30(49)39-16-15-38-29(48)14-7-22-5-12-27(47)13-6-22/h1-6,8-13,20-21,28,33-34,37,46-47,51-52H,7,14-19H2,(H,38,48)(H,39,49)(H,43,50)(H,40,41,44)/t28-,33-,34-,37?/m1/s1
InChIKeyNUIPMVZTXMHORC-IIYHTWCBSA-N
MW724.78 g/mol
LogP1.48
Rot. Bonds15

About N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide

N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 46874323) has the molecular formula C37H40N8O8 and a molecular weight of 724.78 g/mol. Its IUPAC name is N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID46874323
Molecular FormulaC37H40N8O8
Molecular Weight724.78 g/mol
Exact Mass724.30
IUPAC NameN-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide
SMILESO=C(CCc1ccc(O)cc1)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C37H40N8O8/c46-19-28-33(51)34(52)37(53-28)45-21-42-32-35(40-20-41-36(32)45)44-26-10-3-24(4-11-26)18-31(50)43-25-8-1-23(2-9-25)17-30(49)39-16-15-38-29(48)14-7-22-5-12-27(47)13-6-22/h1-6,8-13,20-21,28,33-34,37,46-47,51-52H,7,14-19H2,(H,38,48)(H,39,49)(H,43,50)(H,40,41,44)/t28-,33-,34-,37?/m1/s1
InChIKeyNUIPMVZTXMHORC-IIYHTWCBSA-N
XLogP1.48
TPSA233.08 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 51.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide (CID 46874323) is N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide is O=C(CCc1ccc(O)cc1)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is NUIPMVZTXMHORC-IIYHTWCBSA-N. The full InChI is InChI=1S/C37H40N8O8/c46-19-28-33(51)34(52)37(53-28)45-21-42-32-35(40-20-41-36(32)45)44-26-10-3-24(4-11-26)18-31(50)43-25-8-1-23(2-9-25)17-30(49)39-16-15-38-29(48)14-7-22-5-12-27(47)13-6-22/h1-6,8-13,20-21,28,33-34,37,46-47,51-52H,7,14-19H2,(H,38,48)(H,39,49)(H,43,50)(H,40,41,44)/t28-,33-,34-,37?/m1/s1.
What are the key properties of N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide?
N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 724.78 g/mol, XLogP of 1.48, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 46874323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).