N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide

C28H26N4O3 — CID 75536488

IUPACN-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide
SMILESN#Cc1cccc(CN(Cc2cccc(C#N)c2)[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@H]2O)c1
InChIInChI=1S/C28H26N4O3/c29-14-20-6-4-8-22(12-20)17-32(18-23-9-5-7-21(13-23)15-30)25-19-35-26(27(25)33)16-31-28(34)24-10-2-1-3-11-24/h1-13,25-27,33H,16-19H2,(H,31,34)/t25-,26-,27+/m1/s1
InChIKeySERJIDAYUACJFH-PFBJBMPXSA-N
MW466.54 g/mol
LogP2.99
Rot. Bonds8

About N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide

N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide (PubChem CID 75536488) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide
PubChem CID75536488
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC NameN-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide
SMILESN#Cc1cccc(CN(Cc2cccc(C#N)c2)[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@H]2O)c1
InChIInChI=1S/C28H26N4O3/c29-14-20-6-4-8-22(12-20)17-32(18-23-9-5-7-21(13-23)15-30)25-19-35-26(27(25)33)16-31-28(34)24-10-2-1-3-11-24/h1-13,25-27,33H,16-19H2,(H,31,34)/t25-,26-,27+/m1/s1
InChIKeySERJIDAYUACJFH-PFBJBMPXSA-N
XLogP2.99
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide (CID 75536488) is N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide is N#Cc1cccc(CN(Cc2cccc(C#N)c2)[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@H]2O)c1.
What is the InChIKey of N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide?
The InChIKey is SERJIDAYUACJFH-PFBJBMPXSA-N. The full InChI is InChI=1S/C28H26N4O3/c29-14-20-6-4-8-22(12-20)17-32(18-23-9-5-7-21(13-23)15-30)25-19-35-26(27(25)33)16-31-28(34)24-10-2-1-3-11-24/h1-13,25-27,33H,16-19H2,(H,31,34)/t25-,26-,27+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide?
N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide has a molecular weight of 466.54 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-[bis[(3-cyanophenyl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 75536488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).