(2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide

C28H34N4O3 — CID 139580579

IUPAC(2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide
SMILESCN(C(=O)[C@@H]1[C@@H](Cc2ccncc2)C(=O)N1C(=O)NCC1(C2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C28H34N4O3/c1-31(22-10-6-3-7-11-22)26(34)24-23(18-20-12-16-29-17-13-20)25(33)32(24)27(35)30-19-28(14-15-28)21-8-4-2-5-9-21/h3,6-7,10-13,16-17,21,23-24H,2,4-5,8-9,14-15,18-19H2,1H3,(H,30,35)/t23-,24+/m1/s1
InChIKeyPQIQGMXXKDNOGK-RPWUZVMVSA-N
MW474.61 g/mol
LogP4.18
Rot. Bonds7

About (2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide

(2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide (PubChem CID 139580579) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide
PubChem CID139580579
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide
SMILESCN(C(=O)[C@@H]1[C@@H](Cc2ccncc2)C(=O)N1C(=O)NCC1(C2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C28H34N4O3/c1-31(22-10-6-3-7-11-22)26(34)24-23(18-20-12-16-29-17-13-20)25(33)32(24)27(35)30-19-28(14-15-28)21-8-4-2-5-9-21/h3,6-7,10-13,16-17,21,23-24H,2,4-5,8-9,14-15,18-19H2,1H3,(H,30,35)/t23-,24+/m1/s1
InChIKeyPQIQGMXXKDNOGK-RPWUZVMVSA-N
XLogP4.18
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide (CID 139580579) is (2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide is CN(C(=O)[C@@H]1[C@@H](Cc2ccncc2)C(=O)N1C(=O)NCC1(C2CCCCC2)CC1)c1ccccc1.
What is the InChIKey of (2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide?
The InChIKey is PQIQGMXXKDNOGK-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-31(22-10-6-3-7-11-22)26(34)24-23(18-20-12-16-29-17-13-20)25(33)32(24)27(35)30-19-28(14-15-28)21-8-4-2-5-9-21/h3,6-7,10-13,16-17,21,23-24H,2,4-5,8-9,14-15,18-19H2,1H3,(H,30,35)/t23-,24+/m1/s1.
What are the key properties of (2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide?
(2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide has a molecular weight of 474.61 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-3-(pyridin-4-ylmethyl)azetidine-1,2-dicarboxamide is sourced from PubChem (CID 139580579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).