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

C30H34N8O7 — CID 46874356

IUPACN-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide
SMILESCC(=O)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C30H34N8O7/c1-17(40)31-10-11-32-23(41)12-18-2-6-20(7-3-18)36-24(42)13-19-4-8-21(9-5-19)37-28-25-29(34-15-33-28)38(16-35-25)30-27(44)26(43)22(14-39)45-30/h2-9,15-16,22,26-27,30,39,43-44H,10-14H2,1H3,(H,31,40)(H,32,41)(H,36,42)(H,33,34,37)/t22-,26-,27-,30?/m1/s1
InChIKeyHSHQRXRAIOYOTC-SOHGYHBPSA-N
MW618.65 g/mol
LogP0.16
Rot. Bonds12

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

N-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide (PubChem CID 46874356) has the molecular formula C30H34N8O7 and a molecular weight of 618.65 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide
PubChem CID46874356
Molecular FormulaC30H34N8O7
Molecular Weight618.65 g/mol
Exact Mass618.26
IUPAC NameN-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide
SMILESCC(=O)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C30H34N8O7/c1-17(40)31-10-11-32-23(41)12-18-2-6-20(7-3-18)36-24(42)13-19-4-8-21(9-5-19)37-28-25-29(34-15-33-28)38(16-35-25)30-27(44)26(43)22(14-39)45-30/h2-9,15-16,22,26-27,30,39,43-44H,10-14H2,1H3,(H,31,40)(H,32,41)(H,36,42)(H,33,34,37)/t22-,26-,27-,30?/m1/s1
InChIKeyHSHQRXRAIOYOTC-SOHGYHBPSA-N
XLogP0.16
TPSA212.85 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 50.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

Flavin Adenine Dinucleotide
CID 643975
IB-Meca
CID 123683
Namodenoson
CID 3035850
Cgs 21680
CID 3086599
CV-1808
CID 6917803
Benzyladenosine
CID 92208
Metrifudil
CID 65710
(R)-Pia
CID 93205
Flavin adenine dinucleotide disodium
CID 2734019
2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1585
(125I)Apnea
CID 4397
5-[2-chloro-6-[(3-iodophenyl)methylamino]-9-purinyl]-3,4-dihydroxy-N-methyl-2-oxolanecarboxamide
CID 393593

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide (CID 46874356) is N-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide is CC(=O)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-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide?
The InChIKey is HSHQRXRAIOYOTC-SOHGYHBPSA-N. The full InChI is InChI=1S/C30H34N8O7/c1-17(40)31-10-11-32-23(41)12-18-2-6-20(7-3-18)36-24(42)13-19-4-8-21(9-5-19)37-28-25-29(34-15-33-28)38(16-35-25)30-27(44)26(43)22(14-39)45-30/h2-9,15-16,22,26-27,30,39,43-44H,10-14H2,1H3,(H,31,40)(H,32,41)(H,36,42)(H,33,34,37)/t22-,26-,27-,30?/m1/s1.
What are the key properties of N-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide?
N-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide has a molecular weight of 618.65 g/mol, XLogP of 0.16, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide is sourced from PubChem (CID 46874356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).