(4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine

C27H36N4O4 — CID 102469806

IUPAC(4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OC[C@@H](N=[N+]=[N-])[C@H](C[C@@H]2OC(C)(C)OC[C@@H]2N(Cc2ccccc2)Cc2ccccc2)O1
InChIInChI=1S/C27H36N4O4/c1-26(2)32-18-22(29-30-28)24(34-26)15-25-23(19-33-27(3,4)35-25)31(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3/t22-,23+,24+,25+/m1/s1
InChIKeyKYIUJORQAFFOBT-ROHNOIKCSA-N
MW480.61 g/mol
LogP5.43
Rot. Bonds8

About (4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine

(4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 102469806) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound Name(4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID102469806
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name(4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OC[C@@H](N=[N+]=[N-])[C@H](C[C@@H]2OC(C)(C)OC[C@@H]2N(Cc2ccccc2)Cc2ccccc2)O1
InChIInChI=1S/C27H36N4O4/c1-26(2)32-18-22(29-30-28)24(34-26)15-25-23(19-33-27(3,4)35-25)31(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3/t22-,23+,24+,25+/m1/s1
InChIKeyKYIUJORQAFFOBT-ROHNOIKCSA-N
XLogP5.43
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine 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 (4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of (4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine (CID 102469806) is (4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for (4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for (4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine is CC1(C)OC[C@@H](N=[N+]=[N-])[C@H](C[C@@H]2OC(C)(C)OC[C@@H]2N(Cc2ccccc2)Cc2ccccc2)O1.
What is the InChIKey of (4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is KYIUJORQAFFOBT-ROHNOIKCSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-26(2)32-18-22(29-30-28)24(34-26)15-25-23(19-33-27(3,4)35-25)31(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3/t22-,23+,24+,25+/m1/s1.
What are the key properties of (4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine?
(4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 480.61 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 102469806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).